lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: NKAFEKVEMSYZIX-SFYKDHMMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity against human matrix metalloprotease-3.
Measurement: Ki = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 443.5, ALogP 0.58, HBA 6, HBD 5, PSA 136.99, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C
InChIKey: CQWJAQIOGDPLOY-WDJCGXDUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 619.8, ALogP 4.7, HBA 6, HBD 3, PSA 125.04, QED 0.25
Compound (SMILES): COC(=O)C(O)[C@H](CC1CCCCC1)NC(=O)C(Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O
InChIKey: VTDMNAHHQZNLDD-SUFZYDOPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 615.73, ALogP 2.69, HBA 7, HBD 4, PSA 153.72, QED 0.22
Compound (SMILES): CCc1ccc(N(C)c2nc(C)cc(C)n2)c(Br)c1
InChIKey: BJBJQLPFJLBRHO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was measured on rat Corticotropin releasing factor receptor 1
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 320.23, ALogP 4.19, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): O=C(O)CN1C(=O)C(CS)CCc2ccccc21
InChIKey: POKJPDPLOMMJRU-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Ability to inhibit Angiotensin I converting enzyme was determined
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 265.33, ALogP 1.6, HBA 3, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): CCCCCC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)N[C@H](C(=O)NCc1ccccn1)C(C)CC)C(C)C
InChIKey: BDEQZCBVNFCFFV-KLPRBOJCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for inhibitory activity against HIV-1 protease
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 572.84, ALogP 5.29, HBA 5, HBD 4, PSA 120.42, QED 0.18
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c(OC)cccc23)CC1
InChIKey: ASGWRISJDQISQP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 489.64, ALogP 2.2, HBA 5, HBD 3, PSA 140.11, QED 0.27
Compound (SMILES): Nc1cc(CO)nc(N2CCc3ccccc3C2)c1
InChIKey: BCHRZZNYEZLETK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]pirenzepine from M1 receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 255.32, ALogP 1.72, HBA 4, HBD 2, PSA 62.38, QED 0.86
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc(OC)c3ccccc23)CC1
InChIKey: QWGNBJPOFWBNHY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489.64, ALogP 2.2, HBA 5, HBD 3, PSA 140.11, QED 0.27
Compound (SMILES): CC(=O)N1CC=C[C@@H]1C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: MNVKKXLKMFBLDC-JENCGPGLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards Gonadotropin-releasing hormone receptor
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 1415.6
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@H]1CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCNC(=O)CNC(=O)CC[C@H](NC1=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N2
InChIKey: GKJQGMMXGYZYFU-BHQZAJOSSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards Gonadotropin-releasing hormone receptor
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1404
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
InChIKey: VEVCSDKGTTXHND-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 539.66, ALogP 1.81, HBA 6, HBD 3, PSA 165.02, QED 0.21
Compound (SMILES): CN(C/C(=N\OCC(=O)O)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: KYEAUAKSYSOFSP-FDEZRRJOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 686.46, ALogP 6.48, HBA 6, HBD 1, PSA 102.75, QED 0.2
Compound (SMILES): CONC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: IFPPRPWFEFODEU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 679.53, ALogP 8.22, HBA 5, HBD 2, PSA 53.96, QED 0.15
Compound (SMILES): CO/C=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: IQNVLMRVUGAEBD-HIXSDJFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 676.52, ALogP 9.24, HBA 4, HBD 1, PSA 41.93, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCc2ccc3cnccc3c2)c1
InChIKey: LJDLFSDWVDLEPN-QUYLBPGCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 612.86, ALogP 8.76, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): CCc1cc(N)cc(N2CCc3ccccc3C2)n1
InChIKey: UPWCCXZYHXYHRR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]pirenzepine from M1 receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 253.35, ALogP 2.79, HBA 3, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): Nc1ccnc(N2CCc3ccccc3C2)c1
InChIKey: AZKCYSCBPAJCPT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]pirenzepine from M1 receptor
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 225.29, ALogP 2.23, HBA 3, HBD 1, PSA 42.15, QED 0.81
Compound (SMILES): CCCCN(CCCC)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: FXNFIXIXLQCTDK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 518.73, ALogP 3.04, HBA 5, HBD 3, PSA 134.12, QED 0.19
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]c(O)nc3c2F)c1
InChIKey: RDPPORNNQWMAHP-XNORXSBBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 635.83, ALogP 7.79, HBA 4, HBD 4, PSA 97.04, QED 0.12
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]ncc3c2)c1
InChIKey: HNWGZOZYFMWZDL-IGBPDSSZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 601.84, ALogP 7.94, HBA 3, HBD 3, PSA 76.81, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3ocnc3c2)c1
InChIKey: LORMBKZNVFUJGB-WDEPAJCISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 588.8, ALogP 7.96, HBA 4, HBD 2, PSA 74.16, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@@H](O)C(Cc1ccccc1)NC(=O)CC1OC1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: STPKHMDFEMVIQO-PVRPMRCRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 714.9, ALogP 4.61, HBA 7, HBD 5, PSA 158.39, QED 0.12
Compound (SMILES): Cc1cc(C)c2c(C(=O)O)cn(-c3ccc(C(C)C)cc3Br)c2n1
InChIKey: XMTQGGDMLQSVQZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.28, ALogP 5.23, HBA 3, HBD 1, PSA 55.12, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(C)=O)C(C)C)C(=O)NCc1ccccn1
InChIKey: KXAMGWBBXZAXQR-KKASSDGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for inhibitory activity against HIV-1 protease
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 516.73, ALogP 3.73, HBA 5, HBD 4, PSA 120.42, QED 0.3
Compound (SMILES): Cc1cc(NCCO)cc(N2CCc3ccccc3C2)n1
InChIKey: MLZJNABNOIALND-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]pirenzepine from M1 receptor
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 283.38, ALogP 2.36, HBA 4, HBD 2, PSA 48.39, QED 0.9
Compound (SMILES): COc1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCC(C)CC3)cccc12
InChIKey: YVNGDIFSVJLQJH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 475.62, ALogP 1.81, HBA 5, HBD 3, PSA 140.11, QED 0.29
Compound (SMILES): Cc1cnc(N2CCc3ccccc3C2)cc1NCCO
InChIKey: CLOBRFOJYSYUJF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]pirenzepine from M1 receptor
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 283.38, ALogP 2.36, HBA 4, HBD 2, PSA 48.39, QED 0.9
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)cc3Cl)c2cc1OC
InChIKey: LNWYUEIMWXMEIU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 392.24, ALogP 4.4, HBA 5, HBD 2, PSA 86.47, QED 0.67
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)NC(=O)C1(CS)CCCC1
InChIKey: YPOMPHXPLUEVBA-ZDUSSCGKSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: The compound was tested for its inhibitory activity against neutral endopeptidase (EC.3.4.24.111) in rat kidney
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 307.42, ALogP 2.29, HBA 3, HBD 3, PSA 66.4, QED 0.71
Compound (SMILES): Cc1cnc(N2CCc3ccccc3C2)cc1N
InChIKey: AWSWSDJGJTXACL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]pirenzepine from M1 receptor
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 239.32, ALogP 2.53, HBA 3, HBD 1, PSA 42.15, QED 0.83
Compound (SMILES): CCN(CC)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: FXPMQICLDBDYRJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 462.62, ALogP 1.47, HBA 5, HBD 3, PSA 134.12, QED 0.26
Compound (SMILES): Cc1cc(C)c2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1
InChIKey: PIGVJMHCKKTORD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 368.28, ALogP 5.4, HBA 3, HBD 0, PSA 41.61, QED 0.61
Compound (SMILES): Cc1cc(C)c2ccn(-c3ccc(C(C)C)cc3Br)c2n1
InChIKey: QFPQNRRUWQDVHQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 343.27, ALogP 5.53, HBA 2, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): CO[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: DRRFJWRBSWXNFW-MAHYXTOZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit binding of [3H]WIN-35428 to dopamine transporter in rat caudate putamen
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 373.44, ALogP 4.32, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): COC12CCC3(CC1C(C)(C)O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5
InChIKey: OIJXLIIMXHRJJH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards mu opioid receptor in guinea pig brain membranes using [3H]- DAMGO as radioligand
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 425.57, ALogP 3.39, HBA 5, HBD 2, PSA 62.16, QED 0.77
Compound (SMILES): CO[C@@]12CCC3(C[C@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4C3(CCN1C)[C@H]2O5
InChIKey: APFIBTMKZJWVHH-LKUYZAFPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human mu opioid receptor in CHO cells using [3H]- DAMGO as radioligand
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 427.59, ALogP 3.63, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): COc1ccc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2c1
InChIKey: KDJCJVULTPFHRD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against human c-Src Kinase was measured using ELISA assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 344.2, ALogP 5.17, HBA 4, HBD 1, PSA 57.94, QED 0.71
Compound (SMILES): COc1cccc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c12
InChIKey: LGSGKTRLJFISDW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against human c-Src Kinase was measured using ELISA assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 344.2, ALogP 5.17, HBA 4, HBD 1, PSA 57.94, QED 0.71
Compound (SMILES): COCCCNC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: WFKIWIQPOMQBKK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 478.62, ALogP 0.76, HBA 6, HBD 4, PSA 152.14, QED 0.19
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c2CCCC3)CC1
InChIKey: WERBKDSXONCOAC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 463.65, ALogP 1.91, HBA 4, HBD 3, PSA 130.88, QED 0.29
Compound (SMILES): O=C(O)[C@H]1CCC[C@@H](NC(=O)C2(CS)CCCCC2)C1
InChIKey: XBBDRTXWJGOWFH-NWDGAFQWSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: The compound was tested for its inhibitory activity against neutral endopeptidase (EC.3.4.24.111) in rat kidney
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 299.44, ALogP 2.63, HBA 3, HBD 3, PSA 66.4, QED 0.7
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](C(=O)O)C1)C(CS)Cc1ccccc1
InChIKey: VSWXQPZVYYPRIX-ZHDDOTHNSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: The compound was tested for its inhibitory activity against neutral endopeptidase (EC.3.4.24.111) in rat kidney
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 321.44, ALogP 2.53, HBA 3, HBD 3, PSA 66.4, QED 0.71
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]c(O)nc3c2)c1
InChIKey: BJVCQEYCSAMXNW-WUXOVTSDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 617.84, ALogP 7.65, HBA 4, HBD 4, PSA 97.04, QED 0.13
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]c(CO)nc3c2)c1
InChIKey: XJADYTYHZGFVJS-WPCLDFDBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 631.87, ALogP 7.43, HBA 4, HBD 4, PSA 97.04, QED 0.12
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]c(C(=O)O)nc3c2)c1
InChIKey: AQWCEAQPXIENDG-WUXOVTSDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 645.85, ALogP 7.64, HBA 4, HBD 4, PSA 114.11, QED 0.12
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCCC3)cccc12
InChIKey: ZSLLOGWIZINSHD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 460.6, ALogP 1.23, HBA 5, HBD 3, PSA 134.12, QED 0.29
Compound (SMILES): CN(Cc1ccccc1)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: LPFMYMROAMGJBA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 510.66, ALogP 2.26, HBA 5, HBD 3, PSA 134.12, QED 0.21
Compound (SMILES): N=C(N)NCCCC(NS(=O)(=O)c1ccc2c(c1)CCCC2)C(=O)N1CCCC1
InChIKey: WVDZMFMHHSPDGS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 421.57, ALogP 1.1, HBA 4, HBD 4, PSA 128.38, QED 0.28
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIKey: USTGTVDJFSFELE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 463.65, ALogP 1.91, HBA 4, HBD 3, PSA 130.88, QED 0.29
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCCCCCCC1)CC2
InChIKey: HPUYYBZNPYKRMU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Inhibition against binding of radioligand [leucyl-3H]-OFQ to membrane of human embryonic kidney 293 cells overexpressing rat Opioid receptor like 1
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 397.61, ALogP 5.09, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIKey: AYIPPDCLGFAXBJ-KDURUIRLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Inhibition against binding of radioligand [leucyl-3H]-OFQ to membrane of human embryonic kidney 293 cells overexpressing rat Opioid receptor like 1
Measurement: Ki = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 355.53, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CCC[C@H]1CC[C@@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIKey: NHTGUVBHHDMIOT-KDURUIRLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Inhibition against binding of radioligand [leucyl-3H]-OFQ to membrane of human embryonic kidney 293 cells overexpressing rat Opioid receptor like 1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 355.53, ALogP 3.77, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): C[C@H]1CC[C@@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIKey: KRYVEVPMULIYPV-CALCHBBNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Inhibition against binding of radioligand [leucyl-3H]-OFQ to membrane of human embryonic kidney 293 cells overexpressing rat Opioid receptor like 1
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 327.47, ALogP 2.99, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CN(C/C(=N\OCC#N)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: XRDBPVZKKASWBW-SMTCOIIISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 667.47, ALogP 6.92, HBA 6, HBD 0, PSA 89.24, QED 0.15
Compound (SMILES): N/C(CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)=N/O
InChIKey: YIDMPNWQSCDBNR-MHIAAIFOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 735.55, ALogP 7.82, HBA 7, HBD 3, PSA 112.9, QED 0.05
Compound (SMILES): CC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIKey: GGSOUSFSCSBWAO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.59, ALogP 0.81, HBA 6, HBD 3, PSA 149.34, QED 0.29
Compound (SMILES): CCCCN(C)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: LZWVTFYOZOZCFD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.65, ALogP 1.86, HBA 5, HBD 3, PSA 134.12, QED 0.24
Compound (SMILES): CO[C@@H]1CC2C[C@@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: DRRFJWRBSWXNFW-GOLJUSPKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit binding of [3H]WIN-35428 to dopamine transporter in rat caudate putamen
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 373.44, ALogP 4.32, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CO[C@H]1CC2C[C@H](OC(c3ccccc3)c3ccc(Cl)cc3)CC1N2C
InChIKey: BLHLYSLDSMMWFB-NWISIEMHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit binding of [3H]WIN-35428 to dopamine transporter in rat caudate putamen
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 371.91, ALogP 4.7, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): Cc1cc(-c2ccccc2)nc2c1c(C#N)cn2-c1ccc(C(C)C)cc1Br
InChIKey: KNZLMAKWLCBTLO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 430.35, ALogP 6.76, HBA 3, HBD 0, PSA 41.61, QED 0.36
Compound (SMILES): N=C(N)NCCCC(NS(=O)(=O)c1cccc2c1CCCC2)C(=O)N1CCOCC1
InChIKey: PUVHXBJKQAEFFW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 437.57, ALogP 0.33, HBA 5, HBD 4, PSA 137.61, QED 0.26
Compound (SMILES): Cc1cc(-c2ccccc2)c2ccn(-c3ccc(C(C)C)cc3Br)c2n1
InChIKey: NIQBQCGMLBLOAL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 405.34, ALogP 6.89, HBA 2, HBD 0, PSA 17.82, QED 0.36
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3ncoc3c2)c1
InChIKey: JXACWAYOHPUWAF-WPCLDFDBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 602.82, ALogP 8.21, HBA 4, HBD 2, PSA 74.16, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3ncoc3c2)c1
InChIKey: XGDYFBGSSSIIDK-WDEPAJCISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 588.8, ALogP 7.96, HBA 4, HBD 2, PSA 74.16, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3nsnc3c2)c1
InChIKey: RMVSZBRIILAXIH-WUXOVTSDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 619.88, ALogP 8.07, HBA 5, HBD 2, PSA 73.91, QED 0.16
Compound (SMILES): N=C(N)NCCCC(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCOCC1
InChIKey: XGBACJBIZABJCT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.53, ALogP 0.61, HBA 5, HBD 4, PSA 137.61, QED 0.27
Compound (SMILES): N=C(N)NCCCC(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCCCCC1
InChIKey: KESXINOIJVXWIL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 445.59, ALogP 2.15, HBA 4, HBD 4, PSA 128.38, QED 0.28
Compound (SMILES): COCCOC[C@H](CC1(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)CCCC1)C(=O)O
InChIKey: ACZWIDANLCXHBM-HRCADAONSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: The compound was tested for its inhibitory activity against neutral endopeptidase (EC.3.4.24.111) in rat kidney
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 399.48, ALogP 2.06, HBA 5, HBD 3, PSA 122.16, QED 0.45
Compound (SMILES): NC(CCC(=O)NC(CSC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: CLINAENFFBZXRR-UHFFFAOYSA-N
Target: Hydroxyacylglutathione hydrolase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35952
Assay: Binding affinity towards rat liver glyoxalase II
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 486.46, ALogP -0.16, HBA 10, HBD 5, PSA 228.26, QED 0.14
Compound (SMILES): NS(N)(=O)=O
InChIKey: NVBFHJWHLNUMCV-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HVB9
Assay: Inhibition of Pseudomonas aeruginosa PAO1 type-2 beta-carbonic anhydrase psCA3 expressed in Escherichia coli Tuner BL21 (DE3) cells pre-incubated for 15 mins at pH 8.3 and 293K by CO2 hydration reaction based colorimetric stopped-flow method
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 96.11, ALogP -1.85, HBA 2, HBD 2, PSA 86.18, QED 0.37
Compound (SMILES): CC1CN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC(C)O1
InChIKey: RQLMIZUIXXHKDA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 504.66, ALogP 1.24, HBA 6, HBD 3, PSA 143.35, QED 0.26
Compound (SMILES): Cc1cc(N)cc(N2CCc3ccccc3C2)n1
InChIKey: YSDYZWDWFNMKFW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]pirenzepine from M1 receptor
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 239.32, ALogP 2.53, HBA 3, HBD 1, PSA 42.15, QED 0.83
Compound (SMILES): CCCCC(CC)COC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: JYNHZSJNOLNEAM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice the control was determined using topical bovine thrombin
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 519.71, ALogP 3.37, HBA 6, HBD 3, PSA 140.11, QED 0.14
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3c(c2)CCCO3)CC1
InChIKey: QVBYPCVDAIKTBN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 465.62, ALogP 1.36, HBA 5, HBD 3, PSA 140.11, QED 0.29
Compound (SMILES): CCOCCNC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: WBMUBOADXLGLKO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 478.62, ALogP 0.76, HBA 6, HBD 4, PSA 152.14, QED 0.19
Compound (SMILES): COc1cc(Br)c(-n2cc(C#N)c3c(C)cc(C)nc32)c(OC)c1
InChIKey: ZMXAHDWFFGRSOY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 386.25, ALogP 4.29, HBA 5, HBD 0, PSA 60.07, QED 0.67
Compound (SMILES): Cc1ccc2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1
InChIKey: RIRFTBCYCYBZNQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki = 1277 nM (pChEMBL 5.889999866485596)
Descriptors: MW 354.25, ALogP 5.09, HBA 3, HBD 0, PSA 41.61, QED 0.64
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCc2ccc3ncccc3c2)c1
InChIKey: UCYCFJHMBRAHAB-DMBJWNJESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 612.86, ALogP 8.76, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCc2cncc3ccccc23)c1
InChIKey: SCOJMVHPJZVNGW-DMBJWNJESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 612.86, ALogP 8.76, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-JOCHJYFZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Inhibition against binding of radioligand [leucyl-3H]-OFQ to membrane of human embryonic kidney 293 cells overexpressing rat Opioid receptor like 1
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3cc(C)ccc3c2)CC1
InChIKey: RJEMJMDHQOPNKQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 473.64, ALogP 2.5, HBA 4, HBD 3, PSA 130.88, QED 0.29
Compound (SMILES): Cc1ccc2ccn(-c3ccc(C(C)C)cc3Br)c2n1
InChIKey: GSZLRKKRTKNCQK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 329.24, ALogP 5.22, HBA 2, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): Cc1cc(O)nc2c1c(C#N)cn2-c1ccc(C(C)C)cc1Br
InChIKey: DZHYYJXOBIBELN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.25, ALogP 4.8, HBA 4, HBD 1, PSA 61.84, QED 0.71
Compound (SMILES): Cc1cc(C)c2c(C(N)=O)cn(-c3ccc(C(C)C)cc3Br)c2n1
InChIKey: UBSCLSRXBDVDMI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 386.29, ALogP 4.63, HBA 3, HBD 1, PSA 60.91, QED 0.71
Compound (SMILES): Nc1ncnc2c1ncn2C1CN(CCP(=O)(O)O)CC(COP(=O)(O)O)O1
InChIKey: LNKUVYGMSAJCJN-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro stimulation of 2PY1 purinoceptor mediated phospholipase C (PLC) activity in Turkey Erythrocyte Ghosts
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 438.27, ALogP -1.11, HBA 10, HBD 5, PSA 206.38, QED 0.33
Compound (SMILES): Clc1ccc(Cc2n[nH]c(CCCc3c[nH]cn3)n2)cc1
InChIKey: POCGLPSUFZDODX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against H3 receptor in rat cerebral cortex membranes was evaluated using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 301.78, ALogP 2.95, HBA 3, HBD 2, PSA 70.25, QED 0.74
Compound (SMILES): CCCc1nnc(NCC(C)(C)N(CC)CC)cc1-c1ccccc1
InChIKey: NYJRQROEJNOTEN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 340.52, ALogP 4.63, HBA 4, HBD 1, PSA 41.05, QED 0.72
Compound (SMILES): N=C(N)NCCCC(NS(=O)(=O)c1cccc2ccccc12)C(=O)N1CCOCC1
InChIKey: UTKCTCGKHDGAGU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.53, ALogP 0.61, HBA 5, HBD 4, PSA 137.61, QED 0.27
Compound (SMILES): N=C(N)NCCCC(NS(=O)(=O)c1cccc2ccccc12)C(=O)N1CCCCCC1
InChIKey: FLGCRZHJDJKHBC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.59, ALogP 2.15, HBA 4, HBD 4, PSA 128.38, QED 0.28
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: VOCCLRPMIJJWDH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 459.62, ALogP 2.19, HBA 4, HBD 3, PSA 130.88, QED 0.3
Compound (SMILES): Cc1cc(C)c2ccn(-c3ccc(C(C)C)cc3)c2n1
InChIKey: PCFKEZPOCNMGNB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki = 2462 nM (pChEMBL 5.610000133514404)
Descriptors: MW 264.37, ALogP 4.77, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): NS(=O)(=O)Nc1ccc(I)cc1
InChIKey: DJHASDMDGSZLJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 298.11, ALogP 0.91, HBA 2, HBD 2, PSA 72.19, QED 0.8
Compound (SMILES): NS(=O)(=O)Nc1ccc(Br)cc1
InChIKey: GNUOARQRACPGBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 251.1, ALogP 1.06, HBA 2, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): CNc1ncnc2c1ncn2C1COC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1
InChIKey: OQJXSRJQGJTXKF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro stimulation of 2PY1 purinoceptor mediated phospholipase C (PLC) activity in Turkey Erythrocyte Ghosts
Measurement: EC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 519.24, ALogP -0.1, HBA 13, HBD 6, PSA 244.91, QED 0.24
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1C[C@H](OP(=O)(O)O)C1COP(=O)(O)O
InChIKey: VXOIYGSHABWBHY-FWPZAIACSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibition of 30 nM 2-MeSADP stimulation of 2PY1-mediated phospholipase C (PLC) activity in Turkey erythrocyte ghosts
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 443.68, ALogP 0.67, HBA 9, HBD 5, PSA 189.15, QED 0.3
Compound (SMILES): Cc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1C
InChIKey: LJAHWUCLDQXGRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist potency against carbachol induced inhibition of electrically stimulated guinea pig atria Muscarinic acetylcholine receptor
Measurement: Kd = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 550.92, ALogP 7.82, HBA 4, HBD 4, PSA 48.12, QED 0.09
Compound (SMILES): COc1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccc(OC)cc2)cc1
InChIKey: IJRSDOPLQMJCSP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist potency against carbachol induced inhibition of electrically stimulated guinea pig atria Muscarinic acetylcholine receptor
Measurement: Kd = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 582.92, ALogP 7.22, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): CC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: NPJUJMNRFLWQRY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.59, ALogP 1.8, HBA 4, HBD 3, PSA 130.88, QED 0.32
Compound (SMILES): COCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: MCZOVZXJFVJYKL-OJZPPULMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 707.54, ALogP 8.68, HBA 6, HBD 1, PSA 63.52, QED 0.06
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(Cl)c3Cl)c2cc1OC
InChIKey: CWQROCDITVQWTH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against human c-Src Kinase was measured using ELISA assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 374.23, ALogP 5.17, HBA 5, HBD 1, PSA 67.17, QED 0.68
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: ZPXZLYUKUKMOAS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against human c-Src Kinase was measured using ELISA assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 339.78, ALogP 4.52, HBA 5, HBD 1, PSA 67.17, QED 0.76
Compound (SMILES): O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: ATHGZTRCNIYYSU-ROUUACIJSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Compound was evaluated for the inhibition of Prolyl endopeptidase (PEP) from pig kidney using Z-Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 342.44, ALogP 2.19, HBA 3, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): CC1C2CC34CCC2(OC1(C)C)C1Oc2c(O)ccc5c2C13CCN(C)C4C5
InChIKey: NXPVKARTMAUCTN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards mu opioid receptor in guinea pig brain membranes using [3H]- DAMGO as radioligand
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 381.52, ALogP 3.64, HBA 4, HBD 1, PSA 41.93, QED 0.75
Compound (SMILES): CCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1
InChIKey: CNKOBTLXVUYXAI-AVQMFFATSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration that reduces HIV-induced cytopathic effect by 50% was determined by reverse transcriptase (RT) assay.
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 472.63, ALogP 5.27, HBA 6, HBD 1, PSA 90.39, QED 0.2
Compound (SMILES): COc1ccc(NS(N)(=O)=O)cc1
InChIKey: ICWBFSCBEZAOCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 202.24, ALogP 0.31, HBA 3, HBD 2, PSA 81.42, QED 0.74
Compound (SMILES): NS(=O)(=O)NCCSSCCNS(N)(=O)=O
InChIKey: MVZGRUJXBADFPR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 310.45, ALogP -2.05, HBA 6, HBD 4, PSA 144.38, QED 0.28
Compound (SMILES): COc1ccccc1C(=O)C1C(=O)CCCC1=O
InChIKey: ADJLOHOSFKJYEC-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibition of 4-hydroxyphenylpyruvate dioxygenase of purified pig liver by enol-borate method
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 246.26, ALogP 1.82, HBA 4, HBD 0, PSA 60.44, QED 0.6
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: IALCRFZLEQENBW-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 332.36, ALogP 2.7, HBA 5, HBD 3, PSA 112.7, QED 0.45
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cc(Cl)ccc3Cl)c2cc1OC
InChIKey: YCWWUYIHVFYWMP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against human c-Src Kinase was measured using ELISA assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.23, ALogP 5.17, HBA 5, HBD 1, PSA 67.17, QED 0.68
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccccc3Cl)c2cc1OC
InChIKey: WSPKJIHVGRGPGB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against human c-Src Kinase was measured using ELISA assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 339.78, ALogP 4.52, HBA 5, HBD 1, PSA 67.17, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: IBFGWVALMOAFKU-LICLKQGHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory activity on partially purified recombinant human Histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.58, ALogP 5.02, HBA 4, HBD 3, PSA 101.29, QED 0.36
Compound (SMILES): c1ccc2c(c1)CCCc1cc(NCCN3CCOCC3)nnc1-2
InChIKey: RUTYAHFAKWVMNH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.43, ALogP 2.38, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)OC
InChIKey: CVLATSXSEILGTD-DTZOFTIGSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Compound was tested for in vitro motilin receptor binding affinity
Measurement: IC50 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 743.98, ALogP 3.94, HBA 13, HBD 3, PSA 154.84, QED 0.29
Compound (SMILES): CSc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1SC
InChIKey: JJLHYSYXGFBIRO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist potency against carbachol induced inhibition of electrically stimulated guinea pig atria Muscarinic acetylcholine receptor
Measurement: Kd = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 615.05, ALogP 8.65, HBA 6, HBD 4, PSA 48.12, QED 0.05