lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(COCc2ccccc2Cl)c2c(=O)n(-c3ccccc3Cl)[nH]c2cc1=O
InChIKey: TZPRBPWSPHMJIH-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 430.29, ALogP 4.04, HBA 5, HBD 1, PSA 69.02, QED 0.52
Compound (SMILES): Cn1c(COc2ccc(F)cc2)c2c(=O)n(-c3ccccc3Cl)[nH]c2cc1=O
InChIKey: NKBUBPMUSCKSEJ-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 399.81, ALogP 3.39, HBA 5, HBD 1, PSA 69.02, QED 0.57
Compound (SMILES): O=C(O)C1=CCCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: SKOALCKWENTDHG-TUXUZCGSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 4.34, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): O=C(O)c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1
InChIKey: CHKAOKYVRDJOKF-HKWRFOASSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease by fluorescence plate reader analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 368.39, ALogP 4.22, HBA 3, HBD 1, PSA 69.97, QED 0.7
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1.Cl
InChIKey: VMKLHBDAKACSJD-XLCHORMMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1.Cl
InChIKey: VMKLHBDAKACSJD-ZHXLSBKVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): CCOc1ccc(-c2cncc(C(=O)Nc3cccc(C)c3)n2)cc1
InChIKey: MDLXULGUOHLVMN-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltage clamp electrophysiology assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 333.39, ALogP 4.1, HBA 4, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): CCOc1ccc(-c2cncc(C(=O)NCc3ccccc3C)n2)cc1
InChIKey: ONXXBNABQCHJHC-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltage clamp electrophysiology assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 347.42, ALogP 3.78, HBA 4, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): CCCCCCCCOc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: OPWMDMCKTJPDAT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Agonist activity at rat DAT expressed in CHO cells
Measurement: EC50 = 16521 nM (pChEMBL 4.78000020980835)
Descriptors: MW 398.46, ALogP 5.32, HBA 6, HBD 3, PSA 100.13, QED 0.33
Compound (SMILES): CCCCCCCCCCOc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: XTDXIQVUZXPAEE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Agonist activity at rat DAT expressed in CHO cells
Measurement: EC50 = 33002 nM (pChEMBL 4.480000019073486)
Descriptors: MW 426.51, ALogP 6.1, HBA 6, HBD 3, PSA 100.13, QED 0.25
Compound (SMILES): CCC(C)(C)C1CCC(N2CCC(C3C(=O)Nc4ccccc43)CC2)CC1
InChIKey: OPRXBLIAOOZDAC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 368.57, ALogP 5.43, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): C1=C(c2cccnc2)CC2CCC1CN2Cc1ccccc1
InChIKey: CRKOAXCURNCJRQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 290.41, ALogP 4.15, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): Nc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC(c1ccccc1)C1CC1
InChIKey: IJZKXXAVXWWWOP-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]-MePhe7-NKB from human NK3 receptor expressed in CHO cells after 90 mins by gamma counting
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 393.49, ALogP 5.37, HBA 3, HBD 2, PSA 68.01, QED 0.48
Compound (SMILES): Nc1c(-c2cccc(F)c2)nc2ccccc2c1C(=O)NC(c1ccccc1)C1CC1
InChIKey: ZKGNLARKIMWKFE-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]-MePhe7-NKB from human NK3 receptor expressed in CHO cells after 90 mins by gamma counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 411.48, ALogP 5.5, HBA 3, HBD 2, PSA 68.01, QED 0.46
Compound (SMILES): CC1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: JQXJPNSRTIEFOL-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 303.41, ALogP 4.53, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): Cc1ccc(-c2cn(CC(=O)c3ccccc3)nn2)cc1
InChIKey: RMOQVIBSRIMVNA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src after 60 mins
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 277.33, ALogP 3.14, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): Cc1cccc2nc(CCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c12
InChIKey: RSUQRWJJGYXXCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 442.57, ALogP 3.11, HBA 7, HBD 1, PSA 80.28, QED 0.37
Compound (SMILES): Cc1ccc2nc(CCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c2c1
InChIKey: GSEARIWHWZTSPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 442.57, ALogP 3.11, HBA 7, HBD 1, PSA 80.28, QED 0.37
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4ccccc4F)c3c2)CC1
InChIKey: PGWCUSVMUGTCQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 374.44, ALogP 2.29, HBA 5, HBD 1, PSA 69.3, QED 0.76
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc(F)c4)c3c2)CC1
InChIKey: VBHJSCJOUYCRKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 374.44, ALogP 2.29, HBA 5, HBD 1, PSA 69.3, QED 0.76
Compound (SMILES): CN1CCN(c2ccc3c(c2)c(S(=O)(=O)c2cccc4ccccc24)nn3Cc2ccccc2)CC1
InChIKey: PHIUWTVCJVASIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 496.64, ALogP 4.82, HBA 6, HBD 0, PSA 58.44, QED 0.35
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1nn(Cc2ccccc2)c2ccc(N3CCNCC3)cc12
InChIKey: CPKUIKQUAANRIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 482.61, ALogP 4.48, HBA 6, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): CC1=C(C(=O)Nc2ccc(F)c(Cl)c2)C(c2cccs2)c2c[nH]nc2N1
InChIKey: LGIFFZPQKGRRKH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human full-length Eg5 ATPase activity expressed in Escherichia coli assessed as release of inorganic phosphate after 30 mins
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 388.86, ALogP 4.73, HBA 4, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1)C[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: VNUQQIBXPYYBII-HKBQPEDESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 590.19, ALogP 5.3, HBA 5, HBD 1, PSA 64.09, QED 0.26
Compound (SMILES): CC[C@H]1CN(c2nc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)CC[C@@H]1C(=O)O
InChIKey: MQOJTCBESRAKQA-JSGCOSHPSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.48, ALogP 2.69, HBA 8, HBD 2, PSA 120.03, QED 0.7
Compound (SMILES): CCC[C@H]1CN(c2nc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)CC[C@H]1C(=O)O
InChIKey: IPSJPXNBIGFVLY-DZGCQCFKSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.51, ALogP 3.08, HBA 8, HBD 2, PSA 120.03, QED 0.65
Compound (SMILES): Cc1nc2c(=O)n(Cc3ccccc3)nc(-c3cccnc3)c2c2cc(-c3ccccc3)nn12
InChIKey: BADUHXLPFUCAGC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-A1 cells after 60 mins
Measurement: Ki = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 444.5, ALogP 4.52, HBA 7, HBD 0, PSA 77.97, QED 0.4
Compound (SMILES): CCc1nc2c(=O)n(Cc3ccccc3)nc(-c3cccnc3)c2c2cc(-c3ccccc3)nn12
InChIKey: MOZPXFRDBZUGFZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-A1 cells after 60 mins
Measurement: Ki = 180.2 nM (pChEMBL 6.739999771118164)
Descriptors: MW 458.53, ALogP 4.78, HBA 7, HBD 0, PSA 77.97, QED 0.37
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)c(Cl)cc1OC(C)=O
InChIKey: BKFWCLALNBNUBA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 546.1, ALogP 5.68, HBA 6, HBD 1, PSA 90.93, QED 0.31
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)c(Br)cc1OC(C)=O
InChIKey: GYFNGHRIQTXBBM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 590.56, ALogP 5.79, HBA 6, HBD 1, PSA 90.93, QED 0.28
Compound (SMILES): Cc1c2c(=O)n(-c3ccc(OCc4ccccc4)cc3)[nH]c2cc(=O)n1C
InChIKey: LVJKSDPRUUJIPK-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 361.4, ALogP 2.9, HBA 5, HBD 1, PSA 69.02, QED 0.61
Compound (SMILES): Cc1c2c(=O)n(-c3cccc(C#N)c3)[nH]c2cc(=O)n1C
InChIKey: VIQRCDZBQUYVOS-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 280.29, ALogP 1.2, HBA 5, HBD 1, PSA 83.58, QED 0.73
Compound (SMILES): CC(=O)Nc1cccc(-n2[nH]c3cc(=O)n(C)c(C)c3c2=O)c1
InChIKey: TXSKSMBUQNZLQR-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 312.33, ALogP 1.28, HBA 5, HBD 2, PSA 88.89, QED 0.75
Compound (SMILES): Cn1c(-c2ccccc2F)c2c(=O)n(-c3ccccc3Cl)[nH]c2cc1=O
InChIKey: KJQWOWLDTVSADY-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 369.78, ALogP 3.48, HBA 4, HBD 1, PSA 59.79, QED 0.59
Compound (SMILES): O=C(O)C1(F)CCCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: UOSUQZZICNGJPM-QNVARPAVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.5, ALogP 4.51, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): COC(=O)C1=CCCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: FAXDKDSDNWXAIS-NASUQTAISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 387.52, ALogP 4.43, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): O=C(O)C1=CCCN(C2CC[C@@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: SKOALCKWENTDHG-NRWPOFLRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.5, ALogP 4.34, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): NC(=O)c1cccc(CNC(=O)c2cc3c(c4c2[nH]c2ccccc24)C(=O)NC3=O)c1
InChIKey: SFXVGEVDZHCCEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 412.41, ALogP 2.23, HBA 4, HBD 4, PSA 134.15, QED 0.38
Compound (SMILES): FC(F)(F)c1nc2ccccc2n2c(-c3ccc(Cl)cc3)nnc12
InChIKey: PEOTYDSXVIEYAM-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.72, ALogP 4.62, HBA 4, HBD 0, PSA 43.08, QED 0.5
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(C#N)cc3)n2)c1
InChIKey: UFTSEYQJZURHKC-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltage clamp electrophysiology assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 328.38, ALogP 3.88, HBA 4, HBD 1, PSA 78.67, QED 0.79
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2cncc(-c3ccc(C#N)cc3)n2)c1
InChIKey: RYIJDTIIDWSMQI-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltage clamp electrophysiology assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 358.4, ALogP 4.05, HBA 5, HBD 1, PSA 87.9, QED 0.74
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(OCCCCc3ccccc3)c12
InChIKey: KJQHIKKEHGVZBA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Agonist activity at rat DAT expressed in CHO cells
Measurement: EC50 = 2594 nM (pChEMBL 5.590000152587891)
Descriptors: MW 418.45, ALogP 4.98, HBA 6, HBD 3, PSA 100.13, QED 0.29
Compound (SMILES): CC(C)c1ccc(O)c(=O)cc1
InChIKey: WKEWHSLZDDZONF-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 15 mins
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 164.2, ALogP 1.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CC(C(=O)O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1Br
InChIKey: UHCVEGWROAMUIK-VBIMLKNSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as PGE2 biosynthesis after 24 hrs by EIA
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 327.22, ALogP 3.34, HBA 2, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): C=CCCCCCCCCC(=O)O
InChIKey: FRPZMMHWLSIFAZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 184.28, ALogP 3.38, HBA 1, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(/N=N/c3c(O)ccc4ccccc34)c2)c1-c1ccccc1
InChIKey: ZVBBHIJHPAUAJY-XAHDOWKMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity by spectrophotometry
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 668.72, ALogP 5.74, HBA 13, HBD 3, PSA 204.11, QED 0.1
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(/N=N/c3ccc(O)cc3)c2)c1-c1ccccc1
InChIKey: XQIPHDFBSIMLKC-NVQSTNCTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity by spectrophotometry
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 618.66, ALogP 4.59, HBA 13, HBD 3, PSA 204.11, QED 0.12
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(NN=C(C(C)=O)C(C)=O)c2)c1-c1ccccc1
InChIKey: KYWMOFHTUPLELW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity by spectrophotometry
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 624.66, ALogP 2.41, HBA 14, HBD 3, PSA 217.69, QED 0.07
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(N/N=C(\C(C)=O)C(=O)c3ccccc3)c2)c1-c1ccccc1
InChIKey: XPTKRUAPMUPOHI-JWHWKPFMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity by spectrophotometry
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 686.73, ALogP 3.71, HBA 14, HBD 3, PSA 217.69, QED 0.04
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(NN=C(C(=O)c3ccccc3)C(=O)c3ccccc3)c2)c1-c1ccccc1
InChIKey: BHZPYWAXMFSBDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity by spectrophotometry
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 748.8, ALogP 5, HBA 14, HBD 3, PSA 217.69, QED 0.04
Compound (SMILES): CCOC(=O)/C(=N/Nc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)OCC)c2-c2ccccc2)c1)C(=O)c1ccccc1
InChIKey: ALGAPFGAIHDCTQ-YRRMYEEHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity by spectrophotometry
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 716.76, ALogP 3.68, HBA 15, HBD 3, PSA 226.92, QED 0.04
Compound (SMILES): CCOC(=O)/C(=N/Nc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)OCC)c2-c2ccccc2)c1)C(C)=O
InChIKey: PMZLKZPZQZYRDP-AJBULDERSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity by spectrophotometry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 654.69, ALogP 2.39, HBA 15, HBD 3, PSA 226.92, QED 0.07
Compound (SMILES): CCOC(=O)C(=NNc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)OCC)c2-c2ccccc2)c1)C(=O)OCC
InChIKey: IUCTWWGACJISNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity by spectrophotometry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 684.71, ALogP 2.36, HBA 16, HBD 3, PSA 236.15, QED 0.05
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(N/N=C(/C(C)=O)C(=O)OC(C)(C)C)c2)c1-c1ccccc1
InChIKey: FXEZJYUGERELLE-HWIUFGAZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity by spectrophotometry
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 682.74, ALogP 3.17, HBA 15, HBD 3, PSA 226.92, QED 0.07
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc3c2cc(C)n3CC(C)=O)c1-c1ccccc1
InChIKey: SXHIGFDZDJWQOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity by spectrophotometry
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 607.67, ALogP 3.32, HBA 12, HBD 2, PSA 181.16, QED 0.19
Compound (SMILES): CCOC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O
InChIKey: CKVHJJWMNSGPNV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.3, ALogP 1.78, HBA 5, HBD 0, PSA 61.19, QED 0.8
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCN)c1
InChIKey: DTZKWWOYTUJCTB-JQWIXIFHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS
Measurement: Ki = 77400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 249.36, ALogP -0.35, HBA 5, HBD 4, PSA 88.99, QED 0.57
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O
InChIKey: CRDNMYFJWFXOCH-YPKPFQOOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src tyrosine kinase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 262.27, ALogP 2.66, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): C=CCc1ccccc1O[C@H](C)C1=NCCN1
InChIKey: MNMDMCKHXVHLAW-LLVKDONJSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO cells
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 230.31, ALogP 2.18, HBA 3, HBD 1, PSA 33.62, QED 0.79
Compound (SMILES): C=CCc1ccccc1O[C@@H](C)C1=NCCN1
InChIKey: MNMDMCKHXVHLAW-NSHDSACASA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 230.31, ALogP 2.18, HBA 3, HBD 1, PSA 33.62, QED 0.79
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCN)c1.Cl
InChIKey: TWSALPPQAVFZNS-JGAZGGJJSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS
Measurement: Ki = 32030 nM (pChEMBL 4.489999771118164)
Descriptors: MW 249.36, ALogP -0.35, HBA 5, HBD 4, PSA 88.99, QED 0.57
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cc(F)c(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1
InChIKey: JCJSAFZMXVQVBR-PMACEKPBSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TEK
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 534.57, ALogP 5.17, HBA 7, HBD 1, PSA 78.24, QED 0.34
Compound (SMILES): CN1C2CCC1CC(N1C(=O)Cc3ccccc31)C2
InChIKey: STKNDKXDHHJNSE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 256.35, ALogP 2.2, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CN1C2CCCC1CC(N1C(=O)Cc3ccccc31)C2
InChIKey: GIDZCNCCCWFCIN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 270.38, ALogP 2.59, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CC(Oc1ccccc1C1CC1)C1=NCCN1
InChIKey: QYCJTZDZQXSXSC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO cells
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 230.31, ALogP 2.33, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): C[C@@H](Oc1ccccc1C1CC1)C1=NCCN1
InChIKey: QYCJTZDZQXSXSC-SNVBAGLBSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO cells
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 230.31, ALogP 2.33, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): C[C@H](Oc1ccccc1C1CC1)C1=NCCN1
InChIKey: QYCJTZDZQXSXSC-JTQLQIEISA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO cells
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 230.31, ALogP 2.33, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): NC(=S)N/N=C/C=C/c1ccccc1
InChIKey: SHUQFXIRXYXNOZ-HCFISPQYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 205.29, ALogP 1.52, HBA 2, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): O=C1Cc2ccccc2N1C1CC2CCCC(C1)N2
InChIKey: NUMWYRZZZMFSFJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 256.35, ALogP 2.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CCOC(=O)N1C2C=C(c3cccnc3)CC1CCC2
InChIKey: IWLLRCCCQCQNMV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 3.25, HBA 3, HBD 0, PSA 42.43, QED 0.83
Compound (SMILES): CN1C2C=C(c3cccnc3)CC1CCC2
InChIKey: APTUPAXCDMGCCK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 214.31, ALogP 2.72, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): Sc1nnc(-c2cccnc2)o1
InChIKey: QBLWWQDTKCIRSW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 179.2, ALogP 1.42, HBA 5, HBD 1, PSA 51.81, QED 0.67
Compound (SMILES): C[C@@H](Oc1ccccc1-c1ccsc1)C1=NCCN1
InChIKey: IAIZHDGEGFGNMO-LLVKDONJSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human alpha2A adrenoceptor expressed in CHO cells assessed as induction of extracellular acidification by microphysiometry
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 272.37, ALogP 3.18, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): C[C@H](Oc1ccccc1-c1ccsc1)C1=NCCN1
InChIKey: IAIZHDGEGFGNMO-NSHDSACASA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human alpha2A adrenoceptor expressed in CHO cells assessed as induction of extracellular acidification by microphysiometry
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 272.37, ALogP 3.18, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): CN1C2C=C(c3cnc4ccccc4c3)CC1CCC2
InChIKey: YTTBKUHBSPVOSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 264.37, ALogP 3.87, HBA 2, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): CN1CC2CC1CC(N1C(=O)Cc3ccccc31)C2
InChIKey: ZGOZTVRSYXOVHK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 256.35, ALogP 2.06, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=C1c2ccc(Cl)cc2-n2c1nc1ccccc1c2=O
InChIKey: KHONZILMMZKIQL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Uncompetitive inhibition of human recombinant IDO1 using L-tryptophan as substrate
Measurement: Ki = 49370 nM (pChEMBL 4.309999942779541)
Descriptors: MW 282.69, ALogP 2.58, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3ccnc(OC)c3C)C3CC3)[C@H]3CNC[C@@H](C2)N3)cc1
InChIKey: VDYBDHDHYNXGPG-AKGWNBJDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 612.77, ALogP 4.67, HBA 8, HBD 2, PSA 94.18, QED 0.25
Compound (SMILES): COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3c(c2)N(CCNC(C)=O)CCC3)cc1
InChIKey: YKAHCPSTICMMFK-ILFWFZRHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 601.79, ALogP 5.23, HBA 7, HBD 2, PSA 81.29, QED 0.23
Compound (SMILES): COc1ccccc1COCCCOc1ccc([C@@H]2[C@@H](OCc3cc(OC)c4ccccc4c3)CNC[C@H]2OC[C@H](O)CO)cc1
InChIKey: QYBJMSXQFYUZHD-ZLWKXDTISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in buffer
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 631.77, ALogP 4.85, HBA 9, HBD 3, PSA 107.87, QED 0.14
Compound (SMILES): CCc1nc(N)nc(NCCc2ccccc2NC(=O)c2ccc(N)c(OC)c2)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2
InChIKey: SQXBOADNRXSHPF-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Binding affinity to human recombinant renin by isothermal titration calorimetry
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 653.78, ALogP 5.33, HBA 10, HBD 4, PSA 166.95, QED 0.11
Compound (SMILES): O=C(COP(=O)(O)O)N(O)CCCO
InChIKey: IBLNNYVSIPKXRB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q9URB4
Assay: Inhibition of Candida albicans zinc dependent class 2 Fba
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 229.12, ALogP -1.3, HBA 5, HBD 4, PSA 127.53, QED 0.25
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(O)CCC(=O)[C@@]3(C)C[C@H]12
InChIKey: JPWMRQZYTCWJHW-SAPLOEGBSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 264.32, ALogP 1.61, HBA 4, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC(O)CO
InChIKey: ZWXBEUSAAVHLFW-DLOIKSOESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 351.36, ALogP 1.55, HBA 6, HBD 4, PSA 103.18, QED 0.49
Compound (SMILES): CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: JSDXOWVAHXDYCU-VXSYNFHWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.59, ALogP -1.84, HBA 13, HBD 4, PSA 202.86, QED 0.14
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(I)c2)c1-c1ccccc1
InChIKey: CTOWPVTYZJLDOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity by spectrophotometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 624.44, ALogP 3.07, HBA 10, HBD 2, PSA 159.16, QED 0.18
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: GCYXEGSPUDSZJY-PTNGSMBKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 449.52, ALogP 3.9, HBA 7, HBD 3, PSA 113.08, QED 0.4
Compound (SMILES): CCN1CC2=C(NC(=S)NC2c2ccc(C)cc2)/C(=C/c2ccc(C)cc2)C1
InChIKey: SQIIYCCGOMTDRN-DEDYPNTBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 389.57, ALogP 4.5, HBA 2, HBD 2, PSA 27.3, QED 0.76
Compound (SMILES): Clc1cccc2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2
InChIKey: OVDUYMDKXHUHFR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 474.95, ALogP 4.53, HBA 8, HBD 0, PSA 90.06, QED 0.43
Compound (SMILES): Fc1ccc(F)c2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2
InChIKey: UWTDRYIQCPGWSN-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 476.49, ALogP 4.15, HBA 8, HBD 0, PSA 90.06, QED 0.43
Compound (SMILES): CC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1
InChIKey: FGBGEKHVEJJJLT-LLVKDONJSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of DNA supercoiling activity of Escherichia coli DNA gyrase gyrA A67S mutant
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 374.41, ALogP 3.42, HBA 5, HBD 1, PSA 71.77, QED 0.87
Compound (SMILES): Cc1cccc2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2
InChIKey: QNOWPIAIUWJQEZ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 454.53, ALogP 4.19, HBA 8, HBD 0, PSA 90.06, QED 0.45
Compound (SMILES): Fc1cccc2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2
InChIKey: ANTRYADYILUHOS-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 458.5, ALogP 4.02, HBA 8, HBD 0, PSA 90.06, QED 0.45
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC[C@@H]1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2OC)C1
InChIKey: IGNHXBIHPUPVIZ-SNVBAGLBSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of DNA supercoiling activity of Escherichia coli DNA gyrase gyrA A67S mutant
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 362.41, ALogP 1.6, HBA 7, HBD 1, PSA 82.49, QED 0.84
Compound (SMILES): CC[C@@H]1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2C)C1
InChIKey: WYDSOLLGSBEWGV-LLVKDONJSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of DNA supercoiling activity of Escherichia coli DNA gyrase gyrA A67S mutant
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 346.41, ALogP 1.9, HBA 6, HBD 1, PSA 73.26, QED 0.86
Compound (SMILES): CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1
InChIKey: NXWASIVXQMMPLM-ZXMXYHOLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma assessed as formation of angiotensin1 product after 90 mins by competitive radioimmunoassay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 525.09, ALogP 3.58, HBA 6, HBD 3, PSA 101.16, QED 0.38
Compound (SMILES): Cc1c(OCc2cccnc2)ccc2c(=O)nc(N3CCOCC3)oc12
InChIKey: ROBUSLZBFPYNBA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by HTRF assay in presence of ATP
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 353.38, ALogP 2.31, HBA 7, HBD 0, PSA 77.69, QED 0.71
Compound (SMILES): c1cncc(Cc2nnc(-c3ccc(N4CCC5(CCc6ccccc6O5)CC4)nn3)o2)c1
InChIKey: QKYBNRACKLQSIG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 440.51, ALogP 3.88, HBA 8, HBD 0, PSA 90.06, QED 0.47
Compound (SMILES): c1ccc(Cc2nnc(-c3ccc(N4CCC5(CCc6ccccc6O5)CC4)nn3)o2)nc1
InChIKey: HOLNDMDFKLWNIW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 440.51, ALogP 3.88, HBA 8, HBD 0, PSA 90.06, QED 0.47
Compound (SMILES): CC[C@@H]1CCN(c2c(F)cn3c(=O)n(N)c(=O)c(C4CC4)c3c2OC)C1
InChIKey: HMLLJNBOXSQGNB-SNVBAGLBSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of DNA supercoiling activity of Escherichia coli DNA gyrase gyrA A67S mutant
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 362.41, ALogP 1.44, HBA 7, HBD 1, PSA 81.97, QED 0.83
Compound (SMILES): c1ccc2c(c1)CCC1(CCN(c3ccc(-c4nnc(Cc5ccncc5)o4)nn3)CC1)O2
InChIKey: ZSJICZMNRMEJDA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 440.51, ALogP 3.88, HBA 8, HBD 0, PSA 90.06, QED 0.47
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(N2CCC3(CCc4ccccc4O3)CC2)nn1
InChIKey: SBXHEGPAXOPTOH-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 415.5, ALogP 3.17, HBA 6, HBD 1, PSA 80.24, QED 0.71
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c2c1C
InChIKey: VWVPNALHKWLANG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 480.66, ALogP 3.64, HBA 9, HBD 1, PSA 80.28, QED 0.2
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4cc(C)c5ccccc5n4)CC3)n(N)c(=O)c2c1C
InChIKey: MYBMSIDXODXJBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 494.69, ALogP 3.95, HBA 9, HBD 1, PSA 80.28, QED 0.19
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCC2
InChIKey: SMZVQCAMELNWOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 418.55, ALogP 2.14, HBA 7, HBD 1, PSA 80.28, QED 0.49
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCCC2
InChIKey: LQAYFYWMQKQPPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 446.6, ALogP 2.92, HBA 7, HBD 1, PSA 80.28, QED 0.36
Compound (SMILES): COc1cccc(S(=O)(=O)c2n[nH]c3ccc(N4CCN(C)CC4)cc23)c1
InChIKey: OLFDZZDPXPOJLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells by cyclase assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 386.48, ALogP 2.16, HBA 6, HBD 1, PSA 78.53, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)c2n[nH]c3ccc(N4CCN(C)CC4)cc23)cc1
InChIKey: PLSDPOYYGFTCMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells by cyclase assay
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 386.48, ALogP 2.16, HBA 6, HBD 1, PSA 78.53, QED 0.74
Compound (SMILES): CC1=C(C(=O)Nc2ccc(F)c(Cl)c2)C(c2ccccc2)c2c[nH]nc2N1
InChIKey: GUFYMXFTGFXBSZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human purified recombinant aurora-A kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.83, ALogP 4.67, HBA 3, HBD 3, PSA 69.81, QED 0.62
Compound (SMILES): CC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccccc2)c2c[nH]nc2N1
InChIKey: WAVRZPRJJZCYQU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human purified recombinant aurora-A kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.38, ALogP 4.02, HBA 3, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): COc1cc(-c2cnc(N)c(N3CC[C@@H](C(=O)O)[C@@H](C)[C@H]3C)n2)cc(OC)c1OC
InChIKey: YPKLAWUGDWZBMV-OUCADQQQSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 autophosphorylation after 2 hrs by DELFIA assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 416.48, ALogP 2.69, HBA 8, HBD 2, PSA 120.03, QED 0.73
Compound (SMILES): Cc1nc2c(=O)n(Cc3ccccc3)nc(Cl)c2c2cc(-c3ccccc3)nn12
InChIKey: CORJPLANXRFZNY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-A1 cells after 60 mins
Measurement: Ki = 1616 nM (pChEMBL 5.789999961853027)
Descriptors: MW 401.86, ALogP 4.12, HBA 6, HBD 0, PSA 65.08, QED 0.46
Compound (SMILES): O=C(O)CC1CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: BEAHZBHBRZMAIL-OSHJFMDRSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 375.51, ALogP 4.42, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(O)[C@H]1[C@@H]2CN(C3CCC4(Cc5ccccc5Cc5ccccc54)C3)C[C@@H]21
InChIKey: ASARBMLXIRIMCK-SABQLHICSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.5, ALogP 3.89, HBA 2, HBD 1, PSA 40.54, QED 0.87