lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: IZQOMZJOULTUPN-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 449.58, ALogP 1.56, HBA 6, HBD 3, PSA 140.11, QED 0.2
Compound (SMILES): CCOC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: CXGVRHOLUQFKIH-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.55, ALogP 1.17, HBA 6, HBD 3, PSA 140.11, QED 0.22
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cc(Cl)cc(Cl)c3)c2cc1OC
InChIKey: QWCFQFDGEMOHBY-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 374.23, ALogP 5.17, HBA 5, HBD 1, PSA 67.17, QED 0.68
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3ccc(=O)oc3c2)CC1
InChIKey: ZWGLQXGSRHLWGP-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 477.59, ALogP 1.14, HBA 6, HBD 3, PSA 161.09, QED 0.21
Compound (SMILES): COC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: IUFJQCAYHCNWBB-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 504.66, ALogP 1.24, HBA 6, HBD 3, PSA 143.35, QED 0.25
Compound (SMILES): CCCO/N=C1\CN2CCC1C2
InChIKey: XUOXFNVMOHAQCW-MDZDMXLPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 168.24, ALogP 1.1, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCC(C)CC3)cc2c1
InChIKey: CBSPEUXCDBVGSF-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 = 100 nM (pChEMBL 7)
Descriptors: MW 475.62, ALogP 1.81, HBA 5, HBD 3, PSA 140.11, QED 0.29
Compound (SMILES): CN(C/C(=N\OCCCn1cncn1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: DHWCQNWUMKKLBS-OYRKZILTSA-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 737.56, ALogP 7.08, HBA 8, HBD 0, PSA 96.16, QED 0.1
Compound (SMILES): CN(C/C(=N\OCCCn1ccnc1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: IILGQXXXFXWYDL-ZSJGZSGZSA-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 736.57, ALogP 7.68, HBA 7, HBD 0, PSA 83.27, QED 0.1
Compound (SMILES): CCCCCOC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: ASZOHPXOTKKEAN-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 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 477.63, ALogP 2.34, HBA 6, HBD 3, PSA 140.11, QED 0.17
Compound (SMILES): CCCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: TVLRVPWUBPULQT-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 516.71, ALogP 2.65, HBA 5, HBD 3, PSA 134.12, QED 0.24
Compound (SMILES): CCc1cc2cc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCC(CC)CC3)ccc2oc1=O
InChIKey: PSGKKMWUSIYUSK-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 505.64, ALogP 1.7, HBA 6, HBD 3, PSA 161.09, QED 0.19
Compound (SMILES): COCCNC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c1CCCC2
InChIKey: JSKHKOVQGDXZBG-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 425.56, ALogP 0.03, HBA 5, HBD 4, PSA 148.9, QED 0.22
Compound (SMILES): Cc1cc(Cl)nc2c1ccn2-c1ccc(C(C)C)cc1Br
InChIKey: PNGHDPQUCWMVKJ-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 363.69, ALogP 5.87, HBA 2, HBD 0, PSA 17.82, QED 0.52
Compound (SMILES): CC(=O)N1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: GUJKDRSSUZXQKL-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 517.66, ALogP 0.3, HBA 6, HBD 3, PSA 154.43, QED 0.25
Compound (SMILES): CCCCNC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2ccccc12
InChIKey: NRUOQECZKQTCDY-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 419.55, ALogP 1.46, HBA 4, HBD 4, PSA 139.67, QED 0.25
Compound (SMILES): Cc1cn(C2C=CC(COP(=O)(O)OCC3C=CC(n4cc(C)c(=O)[nH]c4=O)O3)O2)c(=O)[nH]c1=O
InChIKey: AFTUVCJBTTYRAU-UHFFFAOYSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 510.4, ALogP -0.26, HBA 11, HBD 3, PSA 183.94, QED 0.32
Compound (SMILES): C/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1
InChIKey: IIVUWLALXNBWKC-IUQGRGSQSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 470.61, ALogP 5.04, HBA 6, HBD 1, PSA 90.39, QED 0.22
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]nnc3c2)c1
InChIKey: ULSCNHRBLXYHIC-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 602.83, ALogP 7.34, HBA 4, HBD 3, PSA 89.7, QED 0.15
Compound (SMILES): CC1(C)OC23CCC4(CC2C1(C)C)C1Cc2ccc(O)c5c2C4(CCN1CC1CC1)C3O5
InChIKey: MFRSJMQUIFQWSF-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 435.61, ALogP 4.81, HBA 4, HBD 1, PSA 41.93, QED 0.72
Compound (SMILES): CO[C@@]12CCC3(C[C@@H]1[C@](C)(O)C(C)C)[C@H]1Cc4ccc(O)c5c4C3(CCN1C)[C@H]2O5
InChIKey: KUVAOOWSSNDJIR-XAIDZZPMSA-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 = 0.1 nM (pChEMBL 10)
Descriptors: MW 413.56, ALogP 3.24, HBA 5, HBD 2, PSA 62.16, QED 0.8
Compound (SMILES): CCO/N=C1\CN2CCC1C2
InChIKey: LIYNIIYRYCYRCY-CMDGGOBGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Effective concentration for MIPA (muscarinic-stimulated inositol phosphate accumulation) activity in SK-N-SH neuroblastoma cells expressing human muscarinic M3 receptor
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 154.21, ALogP 0.71, HBA 3, HBD 0, PSA 24.83, QED 0.55
Compound (SMILES): COC(=O)C(O)[C@H](CC1CCCCC1)NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: YGCPSXMSPDEGJI-OHBNGNMFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 655.79, ALogP 4.57, HBA 7, HBD 3, PSA 142.11, QED 0.18
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1ccccc1)N1CCCC1=O)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C
InChIKey: NNNGVRWIGXBOPX-IRMSVDJDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 571.76, ALogP 3.52, HBA 6, HBD 3, PSA 125.04, QED 0.29
Compound (SMILES): Cc1ccc(N2CN(C(C)(C)C)c3[nH]ncc3C2=N)cc1
InChIKey: FIUGIHSMYBTREC-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 283.38, ALogP 3.13, HBA 3, HBD 2, PSA 59.01, QED 0.85
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCC(O)CC1
InChIKey: QTHJACLOGHWLAX-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 501.41, ALogP 5.39, HBA 7, HBD 2, PSA 90.64, QED 0.4
Compound (SMILES): COc1cc2ncc(C=O)c(Nc3ccc(Cl)cc3Cl)c2cc1OC
InChIKey: SKRRXMAIMHHNCD-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 377.23, ALogP 5.11, HBA 5, HBD 1, PSA 60.45, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1
InChIKey: XTIMRXVPVFZNGL-UHFFFAOYSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 462.63, ALogP 5.32, HBA 6, HBD 1, PSA 90.39, QED 0.19
Compound (SMILES): Cc1ccc2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2[n+]1[O-]
InChIKey: ZAJNIGMCANZTLM-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 4.33, HBA 3, HBD 0, PSA 55.66, QED 0.5
Compound (SMILES): Cc1cc(Cl)nc2c1c(C#N)cn2-c1ccc(C(C)C)cc1Br
InChIKey: QHJTVYSIDYDLIS-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 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 388.7, ALogP 5.74, HBA 3, HBD 0, PSA 41.61, QED 0.52
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3Cc4ccccc4C3)cccc12
InChIKey: ODFBYQXKNCTLMX-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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 508.65, ALogP 2.15, HBA 5, HBD 3, PSA 134.12, QED 0.23
Compound (SMILES): C[C@@H]1CO[C@@]23CCC4(C[C@H]12)C1Cc2ccc(O)c5c2C4(CCN1CC1CC1)[C@H]3O5
InChIKey: LILDUHGQHOLNNN-XTFSPYNFSA-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 393.53, ALogP 3.64, HBA 4, HBD 1, PSA 41.93, QED 0.83
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)nc1
InChIKey: NXBKVLUVOQBPCG-GZTJUZNOSA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 470.55, ALogP 4.78, HBA 5, HBD 3, PSA 114.18, QED 0.27
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3ccc(OC)cc3c2)CC1
InChIKey: GFXLSWRPRQBKSR-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 = 100 nM (pChEMBL 7)
Descriptors: MW 489.64, ALogP 2.2, HBA 5, HBD 3, PSA 140.11, QED 0.27
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCCCC1)CC2
InChIKey: IAUDPLBTMXJMKC-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 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 355.53, ALogP 3.92, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): COC(=O)C12CCC(C)(C)CC1C1=CCC3[C@@]4(C)CCC(OC5OC(CCOCCC6OCC(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)C(O)C5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O
InChIKey: DKASJCNVBZBPCQ-QLJVQHEWSA-N
Target: Potassium-transporting ATPase alpha chain 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54707
Assay: Inhibitory activity against rat kidney Na+/K+ ATPase was determined by fiske subbarow method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 955.19, ALogP 1.87, HBA 17, HBD 9, PSA 263.75, QED 0.06
Compound (SMILES): CCCCOc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OCCCC
InChIKey: ULXKBWTVVRXWRA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 458.39, ALogP 7.51, HBA 5, HBD 1, PSA 67.17, QED 0.32
Compound (SMILES): Nc1ccccc1NC(=O)C#Cc1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: DMOIWKDIGHSYIE-UHFFFAOYSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 467.55, ALogP 4.73, HBA 4, HBD 3, PSA 101.29, QED 0.29
Compound (SMILES): CC1CCCCN1C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: RETRXFANOJIGIU-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 488.66, ALogP 2.01, HBA 5, HBD 3, PSA 134.12, QED 0.28
Compound (SMILES): CN(C)c1ccnc(N2CCc3ccccc3C2)c1
InChIKey: NLCMEPOEDTUKDY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]pirenzepine from M1 receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 253.35, ALogP 2.71, HBA 3, HBD 0, PSA 19.37, QED 0.82
Compound (SMILES): COCCOC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: XQTSSCBDWUDZDC-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 465.58, ALogP 0.8, HBA 7, HBD 3, PSA 149.34, QED 0.18
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c(Cl)cccc23)CC1
InChIKey: JAJDQBTVKBIUHQ-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 494.06, ALogP 2.84, HBA 4, HBD 3, PSA 130.88, QED 0.28
Compound (SMILES): CNc1ccnc(N2CCc3ccccc3C2)c1
InChIKey: BHXPHZOOSSXCHR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]pirenzepine from M1 receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 239.32, ALogP 2.69, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): CC(C)(C)O/N=C1\CN2CCC1C2
InChIKey: FYDIZBUKDQGSSD-PKNBQFBNSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 182.27, ALogP 1.49, HBA 3, HBD 0, PSA 24.83, QED 0.57
Compound (SMILES): CC(C)O/N=C1\CN2CCC1C2
InChIKey: ZFAMTDWBRCFPHP-MDZDMXLPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 168.24, ALogP 1.1, HBA 3, HBD 0, PSA 24.83, QED 0.58
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c(O)cccc23)CC1
InChIKey: HDYJGBHBTMDWFL-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 475.62, ALogP 1.89, HBA 5, HBD 4, PSA 151.11, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: NWKORADIVJOWGD-OVCLIPMQSA-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 423.49, ALogP 3.73, HBA 5, HBD 3, PSA 110.52, QED 0.4
Compound (SMILES): C=CO[C@H]1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCCCCCOP(=O)(O)OCC4C=CC(n5cc(C)c(=O)[nH]c5=O)O4)CCC32)C1
InChIKey: SAKVGIJGJNARBV-ATKXQCLHSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 714.88, ALogP 8.27, HBA 8, HBD 2, PSA 129.08, QED 0.08
Compound (SMILES): COCCNC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: GQHMNNIQQOBTPQ-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 464.59, ALogP 0.37, HBA 6, HBD 4, PSA 152.14, QED 0.2
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OCC
InChIKey: DJZYNWPPCYQNDL-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 402.28, ALogP 5.95, HBA 5, HBD 1, PSA 67.17, QED 0.55
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccc(I)cc2)C(=O)N[C@@H]1C(=O)O
InChIKey: BUOQECXWZSFKCL-SGKWCMOWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Tested for the binding affinity towards Opioid receptor delta 1 in rat brain homogenates by displacement of [3H]p-Cl-DPDPE
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 771.7, ALogP 1.72, HBA 9, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): COCC1O[C@@H]2O[C@@H]3C(COC)O[C@H](O[C@@H]4C(COC)O[C@H](O[C@@H]5C(COC)O[C@@H](O[C@@H]6C(COC)O[C@H](O[C@@H]7C(COC)O[C@H](O[C@@H]8C(CNC(=O)[C@H]9NC(=O)[C@@H](Cc%10ccc(I)cc%10)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc%10ccc(O)cc%10)C(C)(C)SSC9(C)C)O[C@H](O[C@H]1C(OC)C2OC)C(OC)C8OC)C(OC)C7OC)C(OC)C6OC)C(OC)C5OC)C(OC)C4OC)C(OC)C3OC
InChIKey: VIJLBZBCNHLNMQ-GSZLGQKJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Tested for the binding affinity towards Opioid receptor delta 1 in rat brain homogenates by displacement of [3H]p-Cl-DPDPE
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 2168.23
Compound (SMILES): CC1CCCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c(N(C)C)cccc23)C1
InChIKey: QCYXNOKXXDQOOH-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 488.66, ALogP 1.86, HBA 5, HBD 3, PSA 134.12, QED 0.28
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCSCC3)cccc12
InChIKey: OMILJCISNGXMMA-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 492.67, ALogP 1.18, HBA 6, HBD 3, PSA 134.12, QED 0.27
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]c(C)nc3c2)c1
InChIKey: ONPNRCWCFNPMNG-BKLRJVBYSA-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 601.84, ALogP 8, HBA 3, HBD 3, PSA 76.81, QED 0.15
Compound (SMILES): CN(C/C(=N\OCC(=N)NO)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: SARPBFWIJDNMRR-HXPUERGNSA-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 700.5, ALogP 6.35, HBA 7, HBD 3, PSA 121.56, QED 0.13
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c(C#N)cccc23)CC1
InChIKey: DTQJJXLZTSKIAX-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 484.63, ALogP 2.06, HBA 5, HBD 3, PSA 154.67, QED 0.28
Compound (SMILES): COc1cc2ncc(C#N)c(Sc3ccc(Cl)cc3Cl)c2cc1OC
InChIKey: XWUDUEJJWZLAQA-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 391.28, ALogP 5.58, HBA 5, HBD 0, PSA 55.14, QED 0.58
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c(N(CC)CC)cccc23)CC1
InChIKey: SDXUOFOJCBOIKD-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 530.74, ALogP 3.04, HBA 5, HBD 3, PSA 134.12, QED 0.22
Compound (SMILES): CN(C(=O)Cc1c[nH]c2ccccc12)[C@@H]1CCCC[C@H]1N1CCCC1
InChIKey: OWPSQDPQBXUYDT-WOJBJXKFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 339.48, ALogP 3.58, HBA 2, HBD 1, PSA 39.34, QED 0.92
Compound (SMILES): CCN(CC)C(C)(C)CNc1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIKey: SFUQGDZOLMVMOP-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.53, ALogP 5.34, HBA 4, HBD 1, PSA 41.05, QED 0.58
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(C(=O)NS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: CHDSLCRECBQQAW-HZLHGAJGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase I (hCA I)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 352.37, ALogP -1.3, HBA 8, HBD 2, PSA 135.41, QED 0.63
Compound (SMILES): COc1ccc(Br)cc1C(=O)NCCN1CCN(c2ccccc2)CC1
InChIKey: FQILBZPKWUSDNG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 418.34, ALogP 3.01, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CCNC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: DXNIYLMPDMLIEJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 434.57, ALogP 0.74, HBA 5, HBD 4, PSA 142.91, QED 0.25
Compound (SMILES): COc1c(C(=O)NCCN2CCC(c3ccccc3)CC2)cc(Br)c2ccccc12
InChIKey: QSGHQJFWJBYZCL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 467.41, ALogP 5.22, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3c(c2)Oc2ccccc2O3)CC1
InChIKey: CJXYJWZLAIYTAI-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 515.64, ALogP 2.93, HBA 6, HBD 3, PSA 149.34, QED 0.23
Compound (SMILES): CCN(CC)C(C)(C)CNc1cc(C)c(-c2ccccc2)nn1
InChIKey: QFHRLPCDKGUGAD-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 312.46, ALogP 3.98, HBA 4, HBD 1, PSA 41.05, QED 0.84
Compound (SMILES): COCCNC(=O)CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: UFEQANMHBHQAGY-MNIDXLESSA-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 743.56, ALogP 6.16, HBA 7, HBD 1, PSA 103.78, QED 0.13
Compound (SMILES): CN(C/C(=N\OCC(=O)NO)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: BYIHDKGDBKWQLV-PNFNHJRFSA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 701.48, ALogP 5.9, HBA 7, HBD 2, PSA 114.78, QED 0.16
Compound (SMILES): CN(C/C(=N\OCC(N)=O)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: HIAJKTDCGCVKRZ-PNFNHJRFSA-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 685.48, ALogP 5.88, HBA 6, HBD 1, PSA 108.54, QED 0.22
Compound (SMILES): CCOc1cc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCC(CC)CC3)cc2cc1OCC
InChIKey: XQBPVHUHVSHNDP-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 547.72, ALogP 2.99, HBA 6, HBD 3, PSA 149.34, QED 0.2
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C(NS(=O)(=O)Cc2ccccc2)C(c2ccccc2)c2ccccc2)CC1
InChIKey: FSVAWWOYUSROJH-LDARSKLUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 602.8, ALogP 3.93, HBA 5, HBD 3, PSA 121.6, QED 0.31
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2c[nH]c3ncnc-3c2)c1
InChIKey: ZXKTYOLDPJDWSF-DCWSAZFOSA-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 602.83, ALogP 7.29, HBA 4, HBD 3, PSA 89.7, QED 0.15
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c(-c2ccccc2)c1-c1ccccc1)Nc1ccccc1
InChIKey: YRMGNOZMMOQWTI-WUKNDPDISA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 408.46, ALogP 5.7, HBA 2, HBD 3, PSA 82.19, QED 0.36
Compound (SMILES): CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: OHYRHJPFKZKXOS-XGHQBKJUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity against human matrix metalloprotease-3.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 422.53, ALogP 0.24, HBA 6, HBD 6, PSA 153.78, QED 0.15
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO)C(C)(C)C
InChIKey: RCJJPUINEATAJF-GCKMJXCFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity against human matrix metalloprotease-3.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 407.51, ALogP 1.16, HBA 5, HBD 5, PSA 127.76, QED 0.31
Compound (SMILES): Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1=O
InChIKey: VXNMQXYYYJPECK-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.37, ALogP 1.72, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): CCN1CCCC1Nc1cc(C)c(-c2ccccc2O)nn1
InChIKey: BUPRLJKZBHAMLK-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 298.39, ALogP 3.01, HBA 5, HBD 2, PSA 61.28, QED 0.91
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)CC(O)C(O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: GATXHWHNPXRRNN-HXHNTATGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 704.95, ALogP 4.09, HBA 8, HBD 7, PSA 186.32, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)CC(O)C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: IRVGSOYIZUFASQ-HXHNTATGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 698.9, ALogP 3.36, HBA 8, HBD 7, PSA 186.32, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@@H](O)C(CC1CCCCC1)NC(=O)CCC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN)c1
InChIKey: JRCKLJCODPYKHJ-FUPCJPBASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 736.01, ALogP 5.8, HBA 7, HBD 6, PSA 171.88, QED 0.1
Compound (SMILES): CC1(C)OC[C@@H]2O[C@@]3(C(=O)NNS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
InChIKey: WCFLEFCUGZKYOQ-FLNNQWSLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned carbonic anhydrase II (hCA II)
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 367.38, ALogP -1.79, HBA 8, HBD 3, PSA 147.44, QED 0.5
Compound (SMILES): CC1(C)OC[C@@H]2O[C@@]3(COC(=O)NS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
InChIKey: PZTAQMWFSNAQSD-ZZIUEJKTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase I (hCA I)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 382.39, ALogP -0.69, HBA 9, HBD 2, PSA 144.64, QED 0.65
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: KZGBADQGBKGUGS-FPYGCLRLSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 278.22, ALogP 1.48, HBA 7, HBD 2, PSA 133.69, QED 0.21
Compound (SMILES): N#CC(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: KUXOYSZHUFZKHN-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.17, ALogP 1.44, HBA 6, HBD 2, PSA 131.18, QED 0.34
Compound (SMILES): O=C(O)CCCCc1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: MJUWWBJMGJMFRR-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 255.23, ALogP 1.8, HBA 5, HBD 3, PSA 120.9, QED 0.31
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccc4ccccc4n3)CC2)cc(Br)c2ccccc12
InChIKey: ROTMIOWLSWXTDQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 519.44, ALogP 4.71, HBA 5, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): O=Cc1cc(O)c(O)c(C(F)(F)F)c1
InChIKey: ZPXDAYCKOAHUCE-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 206.12, ALogP 1.93, HBA 3, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3cc4c(cc3c2)OCCO4)CC1
InChIKey: LAUSAUSWJXOMTI-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 517.65, ALogP 1.96, HBA 6, HBD 3, PSA 149.34, QED 0.26
Compound (SMILES): CCCc1cc(NCC(C)(C)N(CC)CC)nnc1-c1ccccc1
InChIKey: UPNNBTDQWUFTGV-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 340.52, ALogP 4.63, HBA 4, HBD 1, PSA 41.05, QED 0.72
Compound (SMILES): CCCc1cc(NC2CCCN2CC)nnc1-c1ccccc1
InChIKey: LUQCJQRTPNVVCH-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 = 10 nM (pChEMBL 8)
Descriptors: MW 310.44, ALogP 3.95, HBA 4, HBD 1, PSA 41.05, QED 0.88
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: JBYQQXSCANNDNP-STWLZBDKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity against human matrix metalloprotease-3.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.55, ALogP 1.36, HBA 6, HBD 5, PSA 136.99, QED 0.23
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@]2(CCCO2)C[C@H]1N1CCCC1
InChIKey: NYKCGQQJNVPOLU-KCZVDYSFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.4, ALogP 4.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCc2c[nH]c3ncnc-3c2)c1
InChIKey: NVYYHQBULPXDNK-DBUALKDLSA-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 7.04, HBA 4, HBD 3, PSA 89.7, QED 0.16
Compound (SMILES): O=C(/C=C/c1cc[nH]c1C(=O)O)Nc1ccccc1
InChIKey: YENXDIJSXCUICB-VOTSOKGWSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 256.26, ALogP 2.36, HBA 2, HBD 3, PSA 82.19, QED 0.73
Compound (SMILES): OCC1OC(n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)C(O)C1F
InChIKey: BFUXSXWTXVGUOA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 519.7, ALogP 2.29, HBA 8, HBD 3, PSA 105.32, QED 0.35
Compound (SMILES): Cc1cc(C)nc(N(C)c2ccc(C(C)C)cc2Br)n1
InChIKey: NZHPYWKTCLZWBM-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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 334.26, ALogP 4.75, HBA 3, HBD 0, PSA 29.02, QED 0.81
Compound (SMILES): Cc1cc(C)nc(N(C)c2ccc(I)cc2)n1
InChIKey: ADRJFRCEPARHJN-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 = 3301 nM (pChEMBL 5.480000019073486)
Descriptors: MW 339.18, ALogP 3.47, HBA 3, HBD 0, PSA 29.02, QED 0.78
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)C(=C3SCC(O)CS3)S(=O)(=O)C12
InChIKey: MCQGWOVSZYCHAA-HABXIFHASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human sputum elastase (HSE)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 449.57, ALogP 1.22, HBA 9, HBD 1, PSA 110.21, QED 0.49
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)C(=C3SCC(OC(C)=O)CS3)S(=O)(=O)C12
InChIKey: UVBUJKCTJNSPSP-PDYJWHILSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human sputum elastase (HSE)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 491.61, ALogP 1.79, HBA 10, HBD 0, PSA 116.28, QED 0.43
Compound (SMILES): CCN1CCCC1Nc1cc(C)c(-c2ccccc2)nn1
InChIKey: SSQJUTZJDLFGTL-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 282.39, ALogP 3.31, HBA 4, HBD 1, PSA 41.05, QED 0.93
Compound (SMILES): COc1c(C)c2c(c(O)c1CCCCCCC(=O)O)C(=O)OC2
InChIKey: HORSPWACBNPFML-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: In vitro inhibition of inosine Inosine-5'-monophosphate dehydrogenase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 322.36, ALogP 2.96, HBA 5, HBD 2, PSA 93.06, QED 0.56
Compound (SMILES): c1ccc(C2C3CCc4ccccc4C32)nc1
InChIKey: JHBQXWSFWPQARO-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: In vitro inhibitory activity against Steroidgenic Cytochrome P450 17 alpha using rat testicular microsomes.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 3.53, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): COc1c(C)c2c(c(O)c1CCCCCC(=O)O)C(=O)OC2
InChIKey: BIIVSVPWZDMPOT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: In vitro inhibition of inosine Inosine-5'-monophosphate dehydrogenase
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 308.33, ALogP 2.57, HBA 5, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): CCN(CC)C(C)(C)CNc1cc(C2CC2)c(-c2ccccc2)nn1
InChIKey: MMFITEKHJNCWSU-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.5, ALogP 4.55, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): COc1ccc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2c1
InChIKey: KMKWLRZDVAXHFT-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.2, ALogP 5.17, HBA 4, HBD 1, PSA 57.94, QED 0.71
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2c[nH]c3nnnc-3c2)c1
InChIKey: XMDFELKYJKBOIE-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 603.82, ALogP 6.68, HBA 5, HBD 3, PSA 102.59, QED 0.16
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CCc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: OSDJVSPJKNBXKV-MZLICYQSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity against human matrix metalloprotease-3.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 457.53, ALogP 0.97, HBA 6, HBD 5, PSA 136.99, QED 0.25
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCCc2c[nH]c3ncnc-3c2)c1
InChIKey: HYQSDYMILKSIOS-GXUJUKEASA-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 616.85, ALogP 7.82, HBA 4, HBD 3, PSA 89.7, QED 0.13
Compound (SMILES): CN(C/C(=N\OCCO)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: IHIXHRXOBUMHTB-ZONNCAFXSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 672.48, ALogP 6.39, HBA 6, HBD 1, PSA 85.68, QED 0.16
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2Cl)[nH]c(C(=O)O)c1/C=C/C(=O)Nc1ccccc1
InChIKey: PWAMHXUXQPKASG-MDZDMXLPSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 415.28, ALogP 5.65, HBA 2, HBD 3, PSA 82.19, QED 0.47
Compound (SMILES): COC(=O)CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: HXMZUPPJLGAPIV-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 700.49, ALogP 6.57, HBA 7, HBD 0, PSA 91.75, QED 0.14
Compound (SMILES): c1ccc2c(c1)CCC1C(c3c[nH]cn3)C21
InChIKey: JRSOAPYTPOYVTE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory activity against Cytochrome P450 19A1 using human placental microsomes.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 210.28, ALogP 2.85, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): O=C1/C(=C/c2ccccn2)CCc2ccccc21
InChIKey: ZXFHIHFMBOWHPB-ACCUITESSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: In vitro inhibitory activity against Steroidgenic Cytochrome P450 17 alpha using rat testicular microsomes.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 235.29, ALogP 3.29, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): COc1c(C)c2c(c(O)c1CC=C=C(C)CCC(=O)O)C(=O)OC2
InChIKey: XVSCROFYAPEZFS-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: In vitro inhibition of inosine Inosine-5'-monophosphate dehydrogenase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 332.35, ALogP 2.89, HBA 5, HBD 2, PSA 93.06, QED 0.61