lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)c(-c2nc3c(N)nc(N)nc3[nH]2)cc1OC
InChIKey: RPTOJQVHIPKIRX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 316.32, ALogP 1.21, HBA 8, HBD 3, PSA 134.19, QED 0.65
Compound (SMILES): Nc1nc(N)c2[nH]c(-c3c(Cl)cccc3Cl)nc2n1
InChIKey: ZBIYAIOEBKNMQY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 295.13, ALogP 2.49, HBA 5, HBD 3, PSA 106.5, QED 0.64
Compound (SMILES): Nc1nc(N)c2nc(C3c4ccccc4-c4ccccc43)[nH]c2n1
InChIKey: RCCHYDIYHWKCTL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 314.35, ALogP 2.68, HBA 5, HBD 3, PSA 106.5, QED 0.44
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nccn4C)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: LJLWBEHPUCOZAE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 530.65, ALogP 4.84, HBA 10, HBD 1, PSA 97.46, QED 0.29
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(C)(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: KGVUOYLXUHCWIO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against human Cholecystokinin type B receptor in CHO-K1 cells using [125I]-Bolton-Hunter CCK-8 as radioligand
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 575.67, ALogP 5.72, HBA 4, HBD 2, PSA 102.06, QED 0.28
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)NC)cc2)c([N+](=O)[O-])c1
InChIKey: ABXCTLZECXQDFH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 421.46, ALogP 2.75, HBA 8, HBD 4, PSA 162.09, QED 0.33
Compound (SMILES): Cc1cc(C)nc(OC(C(=O)O)C(OCCc2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIKey: QWDHLTWAAVZDIR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET-3 (ETB assay) binding to human cloned Endothelin B receptor in CHO cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 468.55, ALogP 5.13, HBA 5, HBD 1, PSA 81.54, QED 0.35
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: QVYHMIGHIHBUPN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.1, ALogP 6.16, HBA 9, HBD 1, PSA 92.53, QED 0.23
Compound (SMILES): COc1cc(OC)cc(-c2nc3c(N)nc(N)nc3[nH]2)c1
InChIKey: CFTYJGDHKCKXBN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 286.3, ALogP 1.2, HBA 7, HBD 3, PSA 124.96, QED 0.66
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCCC1
InChIKey: YHAJJCOJWJKFSB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 549.1, ALogP 6.26, HBA 9, HBD 1, PSA 88.23, QED 0.23
Compound (SMILES): COc1ccc(-c2nc3[nH]c(N)nc(N)c-3n2)c2ccccc12
InChIKey: ROWVTKSVAKQZPC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 306.33, ALogP 2.3, HBA 6, HBD 3, PSA 115.73, QED 0.52
Compound (SMILES): [N-]=[N+]=Nc1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: APCWFZNDCFEDOA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against Prostaglandin G/H synthase 2
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 277.28, ALogP 4.1, HBA 3, HBD 0, PSA 75.06, QED 0.37
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2c(s1)CCCC2
InChIKey: PACZQPQCHDGDJM-BDTNDASRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine trypsin
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 553.73, ALogP 1.56, HBA 7, HBD 4, PSA 155.8, QED 0.13
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(N3CCNCC3)ccc12
InChIKey: LFNPFSAOGFSWNR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in bovine striatal membranes using [3H]-CGS-21,680 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 2.41, HBA 5, HBD 2, PSA 61.28, QED 0.76
Compound (SMILES): COc1ccc(-c2nc3c(N)nc(N)nc3[nH]2)c(OC)c1OC
InChIKey: PMHAERKHAISVTI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 316.32, ALogP 1.21, HBA 8, HBD 3, PSA 134.19, QED 0.65
Compound (SMILES): COc1cc(NCc2nc3[nH]c(N)nc(N)c-3n2)cc(OC)c1OC
InChIKey: VOUIYXLUJHGZHZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 345.36, ALogP 1.11, HBA 9, HBD 4, PSA 146.22, QED 0.52
Compound (SMILES): Nc1nc(N)c2nc(Cc3ccccc3)[nH]c2n1
InChIKey: AFWYNOWVYKOMGZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 240.27, ALogP 1.11, HBA 5, HBD 3, PSA 106.5, QED 0.62
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2o1
InChIKey: DSRYOPYBUYZKDD-BDTNDASRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine trypsin
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 533.63, ALogP 1.37, HBA 7, HBD 4, PSA 168.94, QED 0.12
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2[nH]1
InChIKey: DPKBODMBRLVNFI-ZRBLBEILSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine trypsin
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 532.65, ALogP 1.11, HBA 6, HBD 5, PSA 171.59, QED 0.1
Compound (SMILES): O=C1Nc2ccccc2N(C(=O)CC2CCCN3CCCCC23)c2ncccc21
InChIKey: BZSHUIFWUVAHTJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]methylscopolamine binding to muscarinic M2 receptor in rat heart.
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 390.49, ALogP 3.97, HBA 4, HBD 1, PSA 65.54, QED 0.84
Compound (SMILES): C/C(=N/OC1CCOCC1)C1(O)CCN(c2ccc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)cn2)CC1
InChIKey: JUNUHWKGXFMYIZ-KOKCXWAISA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined in cell assay
Measurement: IC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 618.54, ALogP 5, HBA 10, HBD 2, PSA 131.87, QED 0.23
Compound (SMILES): O=C1Nc2cccnc2N(C(=S)CC2CCCN3CCCC[C@@H]23)c2ccccc21
InChIKey: AGKOAFGRVCVBFH-CVMIBEPCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]methylscopolamine binding to muscarinic M2 receptor in rat heart.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 406.56, ALogP 4.77, HBA 4, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): Clc1ccc(CN2C3CCC2CC3)cn1
InChIKey: YAPVYHBAWFRXRI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity by inhibiting [3H]dopamine release in rat brain tissue at Nicotinic acetylcholine receptor alpha4-beta2
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 222.72, ALogP 2.86, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): CCCOc1c(-c2csc(-c3cc(C(=N)N)sc3SC)n2)cnn1-c1ccccn1
InChIKey: QXVGJSQBMXLJEN-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibitory activity against human Complement C1s subcomponent in erythrocyte hemolytic assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 456.62, ALogP 4.91, HBA 9, HBD 2, PSA 102.7, QED 0.22
Compound (SMILES): O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIKey: GFMMXOIFOQCCGU-UHFFFAOYSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Binding constant for CIT kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 478.66, ALogP 5.04, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): c1cncc(CN2C3CCC2CC3)c1
InChIKey: SCDKHPSUXHBJDJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity by inhibiting [3H]dopamine release in rat brain tissue at aNicotinic acetylcholine receptor alpha4-beta2
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 188.27, ALogP 2.21, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)n(-c3ccc(N=[N+]=[N-])cc3)n2)cc1
InChIKey: RVWKKECIRPQFJF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against Prostaglandin G/H synthase 2
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 343.31, ALogP 5.81, HBA 3, HBD 0, PSA 66.58, QED 0.34
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CC5CC4CO5)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: RVKYRDAVSOIYPT-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined in cell assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 475.35, ALogP 4.08, HBA 7, HBD 1, PSA 90.05, QED 0.48
Compound (SMILES): c1cncc(CCCN2C3CCC2CC3)c1
InChIKey: SIJPWMCZRXRBKO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity by inhibiting [3H]dopamine release in rat brain tissue at Nicotinic acetylcholine receptor alpha4-beta2
Measurement: EC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 216.33, ALogP 2.64, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): Oc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: URKMLGAUGBZDSY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 214.27, ALogP 2.58, HBA 2, HBD 2, PSA 48.91, QED 0.77
Compound (SMILES): N=C(N)c1cccc(-c2cccc([C@H](CCCNc3ccncc3)C(=O)O)c2)c1
InChIKey: FJEAIYBDDQAFGU-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor Xa
Measurement: IC50 = 2.72 nM (pChEMBL 8.5600004196167)
Descriptors: MW 388.47, ALogP 4.09, HBA 4, HBD 4, PSA 112.09, QED 0.25
Compound (SMILES): Cc1ncc(CO)c(C=O)c1O
InChIKey: RADKZDMFGJYCBB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 167.16, ALogP 0.4, HBA 4, HBD 2, PSA 70.42, QED 0.63
Compound (SMILES): COc1ccc([C@@H]2c3nc(C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIKey: ACMPQUAKYNONQE-FDFHNCONSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin B receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 403.43, ALogP 4.11, HBA 5, HBD 1, PSA 77.88, QED 0.71
Compound (SMILES): CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Br
InChIKey: RMGWEAQQLIKPLW-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for retinoic acid receptor RAR beta
Measurement: Kd = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 482.32, ALogP 5.73, HBA 3, HBD 3, PSA 86.63, QED 0.52
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(N=[N+]=[N-])cc2)cc1
InChIKey: UBOLXNPTLLXANI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.31, ALogP 5.81, HBA 3, HBD 0, PSA 66.58, QED 0.34
Compound (SMILES): CCNCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: VTCDHOQFPYTIFV-KMDXXIMOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin B receptor
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 446.5, ALogP 3.91, HBA 6, HBD 2, PSA 89.91, QED 0.57
Compound (SMILES): CCCSc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: CQHSRRONBVIJRO-KMDXXIMOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin B receptor
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 463.56, ALogP 5.3, HBA 6, HBD 1, PSA 77.88, QED 0.48
Compound (SMILES): CN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1
InChIKey: JISUVVYQUNDVBH-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 498.58, ALogP 3.14, HBA 7, HBD 1, PSA 77.73, QED 0.38
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCN(CCO)CCOCCn1cc2c2ccccc21
InChIKey: YZCCPMVBDYCXOW-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 528.61, ALogP 2.5, HBA 8, HBD 2, PSA 97.96, QED 0.39
Compound (SMILES): CCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: JMCMZOQWXJPCLI-KMDXXIMOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin B receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 431.49, ALogP 4.75, HBA 5, HBD 1, PSA 77.88, QED 0.61
Compound (SMILES): CCN1CCC(CC(=O)Nc2n[nH]c3nc(-c4cccs4)c(Br)cc23)CC1
InChIKey: GHOXGYVOJHFBKS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.39, ALogP 4.51, HBA 5, HBD 2, PSA 73.91, QED 0.6
Compound (SMILES): Cc1nccnc1C1CN2CCC1CC2
InChIKey: ROMFTAFFSMTCNH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]-Pz as the radioligand.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 203.29, ALogP 1.59, HBA 3, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccco3)ccc12)C1CC1
InChIKey: IJMSMJUUYYSKBT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 267.29, ALogP 3.17, HBA 3, HBD 2, PSA 70.92, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: FUQAHBLEGDXXKS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.43, ALogP 2.95, HBA 4, HBD 3, PSA 103.95, QED 0.64
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CCN(Cc2ccccc2)C1
InChIKey: HDONVKMMRZKRCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.34, ALogP 4.44, HBA 5, HBD 2, PSA 87.05, QED 0.45
Compound (SMILES): CN1CCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCN(C)CC1
InChIKey: DQVPZOKGUAQGTM-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 524.67, ALogP 2.97, HBA 7, HBD 1, PSA 65.75, QED 0.36
Compound (SMILES): CC1CCC(OC(=O)Cc2ccncc2)CC1
InChIKey: NKAHXGOZOPYCMD-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 233.31, ALogP 2.75, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): O=C(Cc1ccncc1)OC1=CC2CCC1C2
InChIKey: PFEGXRRLJGZVRH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 229.28, ALogP 2.48, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): CC1(C)C2CCC1(C)C(OC(=O)Cc1ccncc1)C2
InChIKey: NSQKKDPESVFIHD-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 273.38, ALogP 3.38, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC1C(OC(=O)Cc2ccncc2)CC2CC1C2(C)C
InChIKey: FYHFPSGWNXSFBI-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 273.38, ALogP 3.24, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OC[C@H]2COC(C)(C)O2)[C@H]1C#Cc1ccccc1
InChIKey: MQSZJAFZHAIISG-VAANPZKOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 501.58, ALogP 5.04, HBA 7, HBD 1, PSA 86.58, QED 0.34
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)[C@H]1C#Cc1ccccc1
InChIKey: BYCNZNACMLNDQF-MMZFVREHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 477.56, ALogP 6.09, HBA 5, HBD 1, PSA 68.12, QED 0.27
Compound (SMILES): CC(C)(CN(CC(=O)NC(CCC/N=C/N)B(O)O)C(=O)CCc1ccccc1)c1ccccc1
InChIKey: LTVJYZXRRBSKBE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards complement factor Xa.
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 480.42
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-MLJWKTOOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): NCCCCC(NC(=O)CN(CC1(c2ccccc2)CCCC1)C(=O)CCc1ccccc1)B(O)O
InChIKey: NGKBEHNBFCCOSR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards complement factor Xa.
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 493.46
Compound (SMILES): CN(C)C1CCc2ccccc2C1c1ccccc1
InChIKey: NLOSPVRQRDAXEJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for affinity towards sigma-3 receptor
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 251.37, ALogP 3.69, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)C1Cc2ccccc2C(c2ccccc2)C1
InChIKey: DXJUCAUQIHNOAF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for affinity towards sigma-3 receptor
Measurement: IC50 = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 251.37, ALogP 3.69, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): N/C=N/CCCC(NC(=O)CN(CCc1ccccc1)C(=O)CCc1ccccc1)B(O)O
InChIKey: IGRCAZNQYXPQOS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards complement factor Xa.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 452.36
Compound (SMILES): Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: UXCAQJAQSWSNPQ-XLPZGREQSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.22, ALogP -0.54, HBA 5, HBD 2, PSA 84.32, QED 0.73
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C2)cc1
InChIKey: JWVSNNPXFZNTNU-LPHOPBHVSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 433.55, ALogP 2.76, HBA 6, HBD 2, PSA 96.97, QED 0.46
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)c3cccnc3)C2)cc1
InChIKey: RDGBZPAYYHGGML-IBGZPJMESA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 367.45, ALogP 2.56, HBA 5, HBD 1, PSA 71.53, QED 0.57
Compound (SMILES): NCCCCC(NC(=O)CN(CC1(c2ccccc2)CC1)C(=O)CCc1ccccc1)B(O)O
InChIKey: RDRHNQRAGYVVLX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards complement factor Xa.
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 465.4
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F
InChIKey: VSQQQLOSPVPRAZ-RRKCRQDMSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 296.2, ALogP -0.8, HBA 6, HBD 3, PSA 104.55, QED 0.66
Compound (SMILES): N=C(N)c1cc(-c2nc(-c3ccccc3)cs2)cs1
InChIKey: AOJMSGJXUIRAIF-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 285.4, ALogP 3.82, HBA 4, HBD 2, PSA 62.76, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)cc1
InChIKey: ZZTJLVZEYMOZSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.41, ALogP 2.23, HBA 4, HBD 3, PSA 117.94, QED 0.66
Compound (SMILES): O=C(Nc1[nH]nc2cc(-c3ccc4ncccc4c3)ccc12)C1CC1
InChIKey: JFZGEPPVLYJUNT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 328.38, ALogP 4.13, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)c2ccccc2)CC1
InChIKey: ZOZPVKJSFYNWLP-VMPREFPWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 588.75, ALogP 5.26, HBA 5, HBD 3, PSA 120.6, QED 0.28
Compound (SMILES): c1cnc(C2CN3CCC2CC3)cn1
InChIKey: JNCZFHRKMBPTOW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]-Pz as the radioligand.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 189.26, ALogP 1.29, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)[C@@H]1C#Cc1ccccc1
InChIKey: BYCNZNACMLNDQF-XWGMSIGLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 477.56, ALogP 6.09, HBA 5, HBD 1, PSA 68.12, QED 0.27
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)OCCCF)N3C)cc1
InChIKey: PMAARTJYORLLSI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace [3H]- paroxetine from Serotonin transporter in rat cerebral cortical homogenate
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 319.42, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CN1C2CCC1C(C(=O)OCCF)C(c1ccc(I)cc1)C2
InChIKey: FWXXADKIJMPYFM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace [3H]- paroxetine from Serotonin transporter in rat cerebral cortical homogenate
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 417.26, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CC(C)(CN(CC(=O)NC(CCCCN)B(O)O)C(=O)CCc1ccccc1)c1ccccc1
InChIKey: IWAQYXMBYJRGPV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards complement factor Xa.
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 467.42
Compound (SMILES): NCCCCC(NC(=O)CN(CCc1ccccc1)C(=O)CCc1ccccc1)B(O)O
InChIKey: FVEMXCSGNPVPIT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards complement factor Xa.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 439.37
Compound (SMILES): CN(C)C1Cc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: XZCKHECUBFUSAR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for affinity towards sigma-3 receptor
Measurement: IC50 = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 301.82, ALogP 4.05, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CN1C2CCC1C(C(=O)OCCCF)C(c1ccc(I)cc1)C2
InChIKey: ZGXAYJRDGRNZLT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace [3H]- paroxetine from Serotonin transporter in rat cerebral cortical homogenate
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 431.29, ALogP 3.76, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): Clc1ccc(CCN[C@@H]2CCCC[C@@H]2N2CCCC2)cc1Cl
InChIKey: NREHOBGKKWFKES-MSOLQXFVSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was tested for the inhibitory concentration against phencyclidine by using [3H]TCP as radioligand at PCP receptor in guinea pig brain
Measurement: Ki = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 341.33, ALogP 4.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: ZWAOHEXOSAUJHY-ZIYNGMLESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 246.19, ALogP -1.69, HBA 6, HBD 3, PSA 104.55, QED 0.55
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: XACKNLSZYYIACO-DJLDLDEBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 256.26, ALogP -1.26, HBA 6, HBD 3, PSA 104.55, QED 0.63
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(C(=O)c4ccccc4)CC3)C2=O)c1.O=C(O)C(F)(F)F
InChIKey: WBNCFWWSSBHOBE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 419.53, ALogP 3.3, HBA 3, HBD 2, PSA 93.73, QED 0.59
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(C(=O)Cc4ccccc4)CC3)C2=O)c1.O=C(O)C(F)(F)F
InChIKey: LOADNDVCIWWUJT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 433.56, ALogP 3.23, HBA 3, HBD 2, PSA 93.73, QED 0.56
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)c1.O=C(O)C(F)(F)F
InChIKey: IPMFWGVMTQRHTK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 455.58, ALogP 2.85, HBA 4, HBD 2, PSA 110.8, QED 0.53
Compound (SMILES): O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccccc3Cl)C2)cc1)C1CC1
InChIKey: SJDGVHQTEPPTSY-IBGZPJMESA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 463, ALogP 3.75, HBA 5, HBD 1, PSA 75.71, QED 0.43
Compound (SMILES): Oc1ccc([C@@H]2c3c(O)cc(O)cc3[C@@H]3c4c(cc(O)cc4[C@H]2[C@@H]2c4cc(O)cc5c4[C@@H](c4cc(O)cc(O)c4[C@H]2c2ccc(O)cc2)[C@H](c2ccc(O)cc2)O5)O[C@H]3c2ccc(O)cc2)cc1
InChIKey: YQQUILZPDYJDQJ-KGDQSQJYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase using DL-glyceraldehyde as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 906.94, ALogP 10.43, HBA 12, HBD 10, PSA 220.76, QED 0.08
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)c2ccccc2)CC1
InChIKey: AKNTXIDUJIVJSN-DEOSSOPVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 475.59, ALogP 4.73, HBA 4, HBD 2, PSA 91.5, QED 0.5
Compound (SMILES): COC(=O)C1C(c2ccc(Br)cc2)CC2CCC1N2CCCF
InChIKey: NXMMKEXYZVPSRX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace [3H]- paroxetine from Serotonin transporter in rat cerebral cortical homogenate
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 384.29, ALogP 3.92, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): COC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2CCCF
InChIKey: HYOCBKWWTDMMMC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace [3H]- paroxetine from Serotonin transporter in rat cerebral cortical homogenate
Measurement: Ki = 1311 nM (pChEMBL 5.880000114440918)
Descriptors: MW 319.42, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(N[C@H]1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)C1)c1csc(-c2cccnc2)n1
InChIKey: JSPIFTWKMOPKHZ-NRFANRHFSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 476.6, ALogP 4.07, HBA 7, HBD 1, PSA 84.42, QED 0.35
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)c3ccc(C#N)cc3)C2)cc1
InChIKey: QIPPGLRRKJCTOV-NRFANRHFSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 391.47, ALogP 3.03, HBA 5, HBD 1, PSA 82.43, QED 0.55
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(CC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: LNIOBOYWQUFRMI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity to human CCK1 receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 560.65, ALogP 5.78, HBA 4, HBD 1, PSA 90.03, QED 0.28
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)c3csc(-c4cccnc4)n3)C2)cc1
InChIKey: DZXOBJYKYJVJJV-FQEVSTJZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 450.56, ALogP 3.68, HBA 7, HBD 1, PSA 84.42, QED 0.4
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)c1
InChIKey: ICDXLEXUWOLRPG-NRFANRHFSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 453.56, ALogP 2.97, HBA 6, HBD 1, PSA 99.5, QED 0.44
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)N[C@H]1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)C1
InChIKey: QFTNRJFCJNHEPW-NRFANRHFSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 453.56, ALogP 2.97, HBA 6, HBD 1, PSA 99.5, QED 0.44
Compound (SMILES): O=C(OCCF)C1C(c2ccc(I)cc2)CC2CCC1N2CCCF
InChIKey: JFMYYNPBZLJDKB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace [3H]- paroxetine from Serotonin transporter in rat cerebral cortical homogenate
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 463.31, ALogP 4.1, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): O=C(Nc1[nH]nc2cc(-c3ccc(F)c(F)c3)ccc12)C1CC1
InChIKey: DTGPKFQJLDVXNF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.31, ALogP 3.86, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): COc1ccc([C@@H]2c3nc(-c4ccccc4)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIKey: UIYNSXMUJGBENK-GMQQYTKMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin B receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 465.51, ALogP 5.46, HBA 5, HBD 1, PSA 77.88, QED 0.42
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccc(F)cc3)ccc12)C1CC1
InChIKey: FXJZPZMEETZHRB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 295.32, ALogP 3.72, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(Nc1[nH]nc2cc(-c3cccc(F)c3F)ccc12)C1CC1
InChIKey: BONMYDUTHDSTHA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.31, ALogP 3.86, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-NSCUHMNNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition constant for protein kinase B alpha (Akt1) in fluorescent enzymatic assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): O=C(Nc1[nH]nc2cc(-c3ccccc3F)ccc12)C1CC1
InChIKey: SZDLGVASFQVVNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 295.32, ALogP 3.72, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(Nc1[nH]nc2cc(-c3ccc(O)nc3)ccc12)C1CC1
InChIKey: MNNYKYHFLQMZJS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 294.31, ALogP 2.68, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): CCOC1CCN(c2ccc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)nn2)CC1
InChIKey: PEQMJYWMTZTCRI-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined in cell assay
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 506.41, ALogP 4.5, HBA 8, HBD 1, PSA 102.94, QED 0.42
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: SRRUPDPTTGLICG-RBUKOAKNSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): COc1ccc([C@@H]2c3nc(C4CC4)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIKey: YZQQVZQBQWFHTP-KMDXXIMOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin B receptor
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 429.47, ALogP 4.67, HBA 5, HBD 1, PSA 77.88, QED 0.63
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1
InChIKey: SRRUPDPTTGLICG-RTBURBONSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: SRRUPDPTTGLICG-OALUTQOASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]-(+)-3-PPP binding to sigma of guinea pig brain
Measurement: Ki = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCC(COC5CCOCC5)CC4)nn3)cc(-c3cccc(Br)c3)c12
InChIKey: SLAIUHSQBNDJEU-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined in cell assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 576.5, ALogP 4.91, HBA 9, HBD 1, PSA 112.17, QED 0.34
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCC5(CC4)COCO5)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: FLRSHKTUSYIIPX-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined in cell assay
Measurement: IC50 = 378.1 nM (pChEMBL 6.420000076293945)
Descriptors: MW 519.4, ALogP 4.44, HBA 8, HBD 1, PSA 99.28, QED 0.42
Compound (SMILES): COc1ccc([C@@H]2c3nc(CCC(=O)O)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIKey: QZLAMPMKCJHEKL-KMDXXIMOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin B receptor
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 461.47, ALogP 3.81, HBA 6, HBD 2, PSA 115.18, QED 0.55
Compound (SMILES): CCc1sc(C(=N)N)cc1-c1nc(-c2ccccc2)cs1
InChIKey: BWSMAMUETYWTOR-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 313.45, ALogP 4.39, HBA 4, HBD 2, PSA 62.76, QED 0.55
Compound (SMILES): Cc1sc(C(=N)N)cc1-c1nc(-c2ccccc2)cs1
InChIKey: XLCRTBWSBCRRAX-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 299.42, ALogP 4.13, HBA 4, HBD 2, PSA 62.76, QED 0.56
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(N)(=O)=O)cc2)c([N+](=O)[O-])c1
InChIKey: WZYKLQAQVKMEFW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 443.49, ALogP 2.04, HBA 9, HBD 4, PSA 193.15, QED 0.31
Compound (SMILES): c1ccc(CNc2ncnc3ccccc23)cc1
InChIKey: FVWANTDQRFSCAL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 235.29, ALogP 3.24, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CON=C1CCN(c2ccc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)nn2)CC1
InChIKey: YDNAGVORWODDOG-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined in cell assay
Measurement: IC50 = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 505.38, ALogP 4.1, HBA 9, HBD 1, PSA 115.3, QED 0.41
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)Cc4ccccc4)CC3)C2=O)c1.O=C(O)C(F)(F)F
InChIKey: XCJCUQXWELAXMD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 469.61, ALogP 2.99, HBA 4, HBD 2, PSA 110.8, QED 0.5
Compound (SMILES): COc1sc(C(=N)N)cc1-c1nc(-c2ccccc2)cs1
InChIKey: FKVQTJUISLOOJP-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 315.42, ALogP 3.83, HBA 5, HBD 2, PSA 71.99, QED 0.57
Compound (SMILES): COc1ccc([C@@H]2c3nc(CCCO)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIKey: JOMWRKGBRATICM-KMDXXIMOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin B receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 447.49, ALogP 3.72, HBA 6, HBD 2, PSA 98.11, QED 0.57
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C3OCCO3)cc2)c([N+](=O)[O-])c1
InChIKey: QXVXOUIRQQOBDX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 436.47, ALogP 3.44, HBA 9, HBD 3, PSA 151.45, QED 0.37
Compound (SMILES): CCO[C@H]1CN(c2ccc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)nn2)C[C@H]1OCC
InChIKey: GMASAALAZJGHIP-OYRHEFFESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined in cell assay
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 536.43, ALogP 4.12, HBA 9, HBD 1, PSA 112.17, QED 0.37
Compound (SMILES): CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1ccc(C(=O)O)c(F)c1)c(O)c2Br
InChIKey: DSUOXYMLVNTNHY-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for baculovirus-expressed Retinoic acid receptor RAR beta
Measurement: Kd = 3037 nM (pChEMBL 5.519999980926514)
Descriptors: MW 464.33, ALogP 5.59, HBA 3, HBD 3, PSA 86.63, QED 0.55
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(C(=O)NC)cc2)c([N+](=O)[O-])c1
InChIKey: WAUZDXGKLHLLSG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 435.49, ALogP 2.77, HBA 8, HBD 3, PSA 153.3, QED 0.38
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3ccccc3c2C1
InChIKey: XCCNMGMMSHQXLV-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Agonistic activity was determined against human Neuromedin B receptor transfected in HEK293 cells as accumulation levels of inositol phosphate
Measurement: EC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 605.83, ALogP 7.88, HBA 3, HBD 4, PSA 98.91, QED 0.16
Compound (SMILES): C=CCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: XBXKAPLYGJALOL-CCDWMCETSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin B receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 443.5, ALogP 4.92, HBA 5, HBD 1, PSA 77.88, QED 0.52
Compound (SMILES): CCCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: FHOLSLVTQPRBKJ-KKUQBAQOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin B receptor
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 459.54, ALogP 5.53, HBA 5, HBD 1, PSA 77.88, QED 0.45