lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(C)cccc2C)cc1
InChIKey: OSRCBCUYZBTKBZ-QIDLSXJSSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 502.57, ALogP 4.52, HBA 6, HBD 2, PSA 97.33, QED 0.49
Compound (SMILES): C=CCN/C(S)=N/C=C1C(=O)NC(=O)NC1=O
InChIKey: NYMBNSWXYHDBHB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 254.27, ALogP -0.7, HBA 4, HBD 4, PSA 99.66, QED 0.13
Compound (SMILES): O=c1[nH]c(=O)c2cc[nH]c2[nH]1
InChIKey: HASUWNAFLUMMFI-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibitory concentration against thymidine phosphorylase of Escherichia coli
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 151.12, ALogP -0.46, HBA 2, HBD 3, PSA 81.51, QED 0.48
Compound (SMILES): NCC(=O)Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: MHRHCTJSXLABTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 308.16, ALogP -0.01, HBA 4, HBD 3, PSA 115.28, QED 0.73
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NCC(c2ccccc2)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: TXPIFNBLVYEKLR-JSSITBJDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 578.67, ALogP 5.21, HBA 6, HBD 2, PSA 97.33, QED 0.27
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: ULYDQTAOHUWEKQ-MJEZZBCKSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 640.74, ALogP 6.37, HBA 6, HBD 2, PSA 97.33, QED 0.17
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(Cc2ccccc2)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: WUZNBPVPWJXRDR-PEXZGDCESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 578.67, ALogP 5.37, HBA 6, HBD 2, PSA 97.33, QED 0.26
Compound (SMILES): O=C(CN(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: ZHENEPVPETWBJM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 507.29, ALogP 2.66, HBA 6, HBD 2, PSA 129.85, QED 0.23
Compound (SMILES): NCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: JYSICDMWNXGPIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 263.71, ALogP -0.12, HBA 4, HBD 3, PSA 115.28, QED 0.71
Compound (SMILES): NCC(=O)Nc1ccc(S(N)(=O)=O)cc1F
InChIKey: XEGPEHSCCFHDOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 247.25, ALogP -0.63, HBA 4, HBD 3, PSA 115.28, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(CC(C)C)C(=O)NO)cc1
InChIKey: VKUYLANQOAKALN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 406.5, ALogP 2.81, HBA 5, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): CNCC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl
InChIKey: NYSOOVCOJSJHEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 391.26, ALogP -0.55, HBA 6, HBD 4, PSA 161.45, QED 0.53
Compound (SMILES): Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-]
InChIKey: LTNZEXKYNRNOGT-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 456.68, ALogP 6.17, HBA 2, HBD 2, PSA 59.8, QED 0.21
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: GBQQHIUTXSUOPE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 462.29, ALogP 2.75, HBA 4, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO
InChIKey: HNXQLWUITFQYPE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 410.32, ALogP 2.08, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): O=C(CNS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO
InChIKey: WWQRPJINVFSPDF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 320.19, ALogP 0.17, HBA 4, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: JMWQBPRIANCZRQ-MLWJCNIFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 530.62, ALogP 5.03, HBA 6, HBD 2, PSA 97.33, QED 0.4
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3C(=O)OCC3CCCCC3)C2=O)C1O.O=C(O)C(F)(F)F
InChIKey: YXQZXQSRWDPFNF-ZKCYSUMQSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: In vitro inhibitory activity was evaluated against thrombolytic enzyme plasmin
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 620.77, ALogP 1.02, HBA 8, HBD 5, PSA 195.22, QED 0.14
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2ccccn2)CC1.O=C(O)C(F)(F)F
InChIKey: BOLVJJYVTUHNSA-SFWLTDRLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.58, ALogP 3.23, HBA 4, HBD 2, PSA 88.32, QED 0.7
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cnc4n3CCOC4)C(=O)N12.[Na+]
InChIKey: KQYPOKARFSWFMK-ZDFSRXSCSA-M
Target: IMI-1 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q46991
Assay: In vitro inhibitory activity against Class A (Imi-1) beta-Lactamases
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 305.32, ALogP 0.64, HBA 6, HBD 1, PSA 84.66, QED 0.64
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCC4)C(=O)N12.[Na+]
InChIKey: QBQILPJCXWICHS-UHMJSIGJSA-M
Target: IMI-1 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q46991
Assay: In vitro inhibitory activity against Class A (Imi-1) beta-Lactamases
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 289.32, ALogP 1.05, HBA 5, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2cc(C)cc(C)c2)cc1
InChIKey: LQXOOIIURWJKRN-QPVYNBJUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 502.57, ALogP 4.52, HBA 6, HBD 2, PSA 97.33, QED 0.49
Compound (SMILES): CN1CCN(c2cnc3ccccc3n2)CC1
InChIKey: HNDAZSYDBSRFST-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO cells after 90 mins by scintillation counting technique
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 228.3, ALogP 1.38, HBA 4, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): Cc1ccccc1C(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCCOC(C)C)cc1)c1ccccc1C.O=C(O)C(F)(F)F
InChIKey: XFYMRWMMLZQVPZ-UEQHJPEQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 664.8, ALogP 6.58, HBA 7, HBD 2, PSA 106.56, QED 0.15
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2)c2cc(C)ccc2C)cc1.O=C(O)C(F)(F)F
InChIKey: VXFVNSSIZVXLPH-OLCPZGAKSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 592.69, ALogP 5.79, HBA 6, HBD 2, PSA 97.33, QED 0.25
Compound (SMILES): COCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2)C(C)(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: SWECNIZLZAKYPP-QIHHVIPOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 588.7, ALogP 5.19, HBA 7, HBD 2, PSA 106.56, QED 0.3
Compound (SMILES): CC(C)C(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: VLTOUUSTKONGKC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 504.37, ALogP 3.77, HBA 4, HBD 2, PSA 86.71, QED 0.3
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c5c(sc4n3)CCC5)C(=O)N12.[Na+]
InChIKey: UUHONPDSVIOGSW-VLJQJHLTSA-M
Target: IMI-1 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q46991
Assay: In vitro inhibitory activity against Class A (Imi-1) beta-Lactamases
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 345.41, ALogP 2.11, HBA 6, HBD 1, PSA 74.91, QED 0.67
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2)C(C)(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: BJTZZIUMIZCGQB-BHQPRVIUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 544.65, ALogP 5.17, HBA 6, HBD 2, PSA 97.33, QED 0.4
Compound (SMILES): NCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: GKUMCOCKSWWEHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 229.26, ALogP -0.77, HBA 4, HBD 3, PSA 115.28, QED 0.63
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccccc3Cl)nn12
InChIKey: CIDJGGNJGCMAMZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 326.79, ALogP 3.66, HBA 5, HBD 1, PSA 71.76, QED 0.62
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccco3)nn12
InChIKey: BCDHSTOVMGOMCW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 282.31, ALogP 2.6, HBA 6, HBD 1, PSA 84.9, QED 0.62
Compound (SMILES): NCC(=O)NCC(=O)NS(=O)(=O)c1nc2ccc(OCCO)cc2s1
InChIKey: VGEDCJDLVOFDTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.43, ALogP -1.45, HBA 9, HBD 4, PSA 160.71, QED 0.43
Compound (SMILES): NCC(=O)NCC(=O)NS(=O)(=O)c1nc2ccc(O)cc2s1
InChIKey: WKGLFFKVKWUZCW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 344.37, ALogP -1.12, HBA 8, HBD 4, PSA 151.48, QED 0.54
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: OVUDYFYBFRSPBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 343.39, ALogP -1.04, HBA 7, HBD 4, PSA 157.27, QED 0.54
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3C(=O)O)C2=O)C1O.O=C(O)C(F)(F)F
InChIKey: LNWHCQIBUGLWEK-GARJMBETSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: In vitro inhibitory activity was evaluated against thrombolytic enzyme plasmin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 524.6, ALogP -1.02, HBA 7, HBD 6, PSA 206.22, QED 0.18
Compound (SMILES): CCCCCCCCCCOC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1=O.O=C(O)C(F)(F)F
InChIKey: YNAGNRWBZODNEK-IXZMASDBSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: In vitro inhibitory activity was evaluated against thrombolytic enzyme plasmin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 664.87, ALogP 2.58, HBA 8, HBD 5, PSA 195.22, QED 0.07
Compound (SMILES): CC(C)C(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: XFNJKSWXHKYCFN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 452.4, ALogP 3.1, HBA 4, HBD 2, PSA 86.71, QED 0.22
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\S(=O)(=O)c1ccc(N)cc1
InChIKey: BKCXBMXTXLGZCV-JYRVWZFOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 349.42, ALogP -1, HBA 8, HBD 2, PSA 150.5, QED 0.68
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: QVUPHJWCQZFWRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 441.49, ALogP -0.85, HBA 7, HBD 5, PSA 190.55, QED 0.35
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: LOQRUBNMSVMGPV-YCGDUCFESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 564.64, ALogP 5.17, HBA 6, HBD 2, PSA 97.33, QED 0.29
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIKey: KIWPJHIKZMFDNK-CQDXOTJKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 433.6, ALogP 3.83, HBA 3, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): Cc1c(Sc2cccc(Cl)c2)[nH]c2nc(N)nc(N)c12
InChIKey: HQPKDNPCULLZOT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii (Toxoplasma gondii)
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 305.79, ALogP 3.24, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3cccnc3)nn12
InChIKey: AOQQKAFTTRHCAS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 293.33, ALogP 2.41, HBA 6, HBD 1, PSA 84.65, QED 0.62
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(Cc3ccccc3)nn12
InChIKey: ISDAJHAVMKDUBO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 306.37, ALogP 2.93, HBA 5, HBD 1, PSA 71.76, QED 0.62
Compound (SMILES): N#Cc1c(N)nc(SCc2ncc[nH]2)c(C#N)c1-c1ccc(O)cc1
InChIKey: OFHKDLYFKPBXER-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human adenosine A2A receptor expressed in HEK293 cells using [3H]ZM-241385
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 348.39, ALogP 2.8, HBA 7, HBD 3, PSA 135.4, QED 0.62
Compound (SMILES): CCc1cccc(CC)c1N(C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: ZDGQZBNPWPRKMF-ICTSCBFQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 544.65, ALogP 5.05, HBA 6, HBD 1, PSA 88.54, QED 0.4
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)[nH]c2nc(N)nc(N)c12
InChIKey: PDRGTQJDCURYCI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii (Toxoplasma gondii)
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 305.79, ALogP 3.24, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): Cc1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12
InChIKey: FHGCNTCLPBNZQO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii (Toxoplasma gondii)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 321.41, ALogP 3.74, HBA 5, HBD 3, PSA 93.61, QED 0.52
Compound (SMILES): CC(C)CC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO
InChIKey: STWCTQDLUUVJMC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 428.27, ALogP 2.25, HBA 4, HBD 3, PSA 95.5, QED 0.31
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12.O=C(O)C(O)C(O)C(=O)O
InChIKey: XKKPTCVQEJZDGT-VDWUQFQWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ex vivo inhibition of human plasma Butyrylcholinesterase.
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 337.42, ALogP 3.67, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)O[C@@H]1N2C
InChIKey: CNBHDDBNEKKMJH-ZFWWWQNUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ex vivo inhibition of human plasma Butyrylcholinesterase.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 291.35, ALogP 1.71, HBA 5, HBD 1, PSA 54.04, QED 0.85
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@H]2O1
InChIKey: JMNTUMBNMVKSOA-ICSRJNTNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ex vivo inhibition of human plasma Butyrylcholinesterase.
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 353.42, ALogP 3.6, HBA 5, HBD 1, PSA 54.04, QED 0.89
Compound (SMILES): CN[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: NTWVQPHTOUKMDI-YFKPBYRVSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against neuronal nitric acid synthase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 188.23, ALogP -1.08, HBA 3, HBD 5, PSA 111.23, QED 0.21
Compound (SMILES): NCC(=O)NCC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: NRCMFZQPVYGEKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 399.84, ALogP -2.35, HBA 7, HBD 5, PSA 204.54, QED 0.35
Compound (SMILES): NCC(=O)NCC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl
InChIKey: NFGGAIZJSZLPOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 434.28, ALogP -1.7, HBA 7, HBD 5, PSA 204.54, QED 0.35
Compound (SMILES): COc1cccc(-c2c(C#N)c(N)nc(SCc3ncc[nH]3)c2C#N)c1
InChIKey: MDNFSVVHVIXDDI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human adenosine A2A receptor expressed in HEK293 cells using [3H]ZM-241385
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 362.42, ALogP 3.1, HBA 7, HBD 2, PSA 124.4, QED 0.67
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1I
InChIKey: YTDKLNFVUZEWBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 412.21, ALogP -1.05, HBA 5, HBD 4, PSA 144.38, QED 0.46
Compound (SMILES): CCCCCCc1nc2[nH]cnc2c2nc(-c3ccccc3)nn12
InChIKey: FXPQXNWVRJVPNB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 320.4, ALogP 3.79, HBA 5, HBD 1, PSA 71.76, QED 0.55
Compound (SMILES): CCOc1ccccc1Cc1ccc2ccccc2c1O
InChIKey: DFCOUQDSJZFNGJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in Rattus norvegicus Rat basophil leukemia cells (RBL) cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 278.35, ALogP 4.53, HBA 2, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2cc(C)ccc2C)cc1
InChIKey: KNUFDNSKLOOTIB-OFEZKSIWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 502.57, ALogP 4.52, HBA 6, HBD 2, PSA 97.33, QED 0.49
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC2CC(CN3CCCCC3=O)=NO2)CC1
InChIKey: LJTAXDQCGDWIMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 414.55, ALogP 2.75, HBA 6, HBD 0, PSA 57.61, QED 0.69
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: MVXZAZWSOHXEFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 365.21, ALogP -0.89, HBA 5, HBD 4, PSA 144.38, QED 0.54
Compound (SMILES): CC(C)C(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO
InChIKey: JCUTWTFOYUXMPS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 414.25, ALogP 1.86, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: DUCBSHDQTBWWLC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 510.76, ALogP 3.79, HBA 4, HBD 2, PSA 86.71, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(C)C(=O)NO)cc1
InChIKey: HLJHTDAQDAFOFS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 409.42, ALogP 1.69, HBA 7, HBD 2, PSA 139.08, QED 0.38
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2ccc(C)c(C)c2)cc1
InChIKey: ZHWQNJCSTDEVGM-QPVYNBJUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 502.57, ALogP 4.52, HBA 6, HBD 2, PSA 97.33, QED 0.49
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)C(O)C(O)C(=O)O
InChIKey: LCEOVUVFCFFNQH-DGXMUYMBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ex vivo inhibition of human plasma Butyrylcholinesterase.
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 351.45, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=S(=O)(NO)c1ccc(Br)cc1
InChIKey: PORUPJYSNWMWCH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 252.09, ALogP 1.12, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): COc1ccccc1Sc1[nH]c2nc(N)nc(N)c2c1C
InChIKey: WRYKYFPFYKSJNN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii (Toxoplasma gondii)
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 301.38, ALogP 2.59, HBA 6, HBD 3, PSA 102.84, QED 0.69
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: DJASZHFLBWUJAJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.34, ALogP 2.38, HBA 6, HBD 2, PSA 129.85, QED 0.16
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: UGZOJBSDACNWAB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 521.31, ALogP 3.05, HBA 6, HBD 2, PSA 129.85, QED 0.22
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIKey: PCZOHLXUXFIOCF-YIHZSZSYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: The compound was tested in vitro for inhibitory activity against HMG-CoA reductase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 404.55, ALogP 4.2, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C)cc1
InChIKey: MEEJAHCUJQZESD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Dihydrofolate reductase from Mycobacterium avium (Mycobacterium avium)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 301.38, ALogP 2.59, HBA 6, HBD 3, PSA 102.84, QED 0.69
Compound (SMILES): COc1ccc(OC)c(Sc2[nH]c3nc(N)nc(N)c3c2C)c1
InChIKey: IFIQXNYLZYPKJD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii (Toxoplasma gondii)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 331.4, ALogP 2.6, HBA 7, HBD 3, PSA 112.07, QED 0.67
Compound (SMILES): Fc1cccc2nc(N3CCNCC3)c3cccn3c12
InChIKey: WTIHQLOVALBPDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition of radiolabeled [3H]-5-HT ligand binding to 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 270.31, ALogP 2.04, HBA 4, HBD 1, PSA 32.57, QED 0.73
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2cccnc2)c2ccc3c(c2)OCO3)CC1.O=C(O)C(F)(F)F
InChIKey: HIPPYWSIPBZZHJ-LHRMRAMVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 478.59, ALogP 2.96, HBA 6, HBD 2, PSA 106.78, QED 0.63
Compound (SMILES): CCCCC(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: OWJBUBIIODEZRX-WKHAJUNXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 544.65, ALogP 5.31, HBA 6, HBD 2, PSA 97.33, QED 0.34
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(C)c2ccccc2C)cc1.O=C(O)C(F)(F)F
InChIKey: WFJQIZIBWNDMCF-NEAGGNQDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 516.59, ALogP 4.45, HBA 6, HBD 2, PSA 97.33, QED 0.46
Compound (SMILES): CCc1ccccc1C(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCCOC(C)C)cc1)c1ccccc1C.O=C(O)C(F)(F)F
InChIKey: UYPFFMVVDMLADI-SGZIUYKWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 678.83, ALogP 6.84, HBA 7, HBD 2, PSA 106.56, QED 0.14
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1Br)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: SHNBLWMBWXIKMR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 516.4, ALogP 4.37, HBA 6, HBD 2, PSA 91.24, QED 0.35
Compound (SMILES): CN(CC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O)C(=N)N
InChIKey: OGXPLQPIIFXSCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 398.85, ALogP -1.6, HBA 6, HBD 5, PSA 202.53, QED 0.29
Compound (SMILES): CN(CC(=O)NNc1ccc(S(N)(=O)=O)cc1)C(=N)N
InChIKey: PDYBROWIKLFHOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 300.34, ALogP -1.4, HBA 5, HBD 5, PSA 154.4, QED 0.26
Compound (SMILES): CN(CC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1)C(=N)N
InChIKey: SVOBVHOTNXSTLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 378.42, ALogP -0.37, HBA 7, HBD 5, PSA 180.18, QED 0.33
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(N(C)C)cc3)nn12
InChIKey: KYKFWXJBEABAMM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human Adenosine A1 receptor expressed in CHO cells;Range 983-1730
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 335.42, ALogP 3.08, HBA 6, HBD 1, PSA 75, QED 0.61
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: UTKXBWYLJAZDMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 320.76, ALogP -1, HBA 5, HBD 4, PSA 144.38, QED 0.55
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(OCC)cc3)nn12
InChIKey: JSVCNDDQYUWICG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 336.4, ALogP 3.41, HBA 6, HBD 1, PSA 80.99, QED 0.58
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(OC)cc3)nn12
InChIKey: MQQDQTRQZFWLNZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 322.37, ALogP 3.02, HBA 6, HBD 1, PSA 80.99, QED 0.61
Compound (SMILES): CCCc1nc2[nH]cnc2c2nc(-c3ccccc3)nn12
InChIKey: PLBAAFYUPQVOCF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 278.32, ALogP 2.62, HBA 5, HBD 1, PSA 71.76, QED 0.62
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CNc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: MMCJARKTEMMIEM-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 449.58, ALogP 4.61, HBA 5, HBD 3, PSA 91.32, QED 0.42
Compound (SMILES): CN(CC(=O)Nc1nnc(S(N)(=O)=O)s1)C(=N)N
InChIKey: UGKZABQBFUBOFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 293.33, ALogP -2.05, HBA 7, HBD 4, PSA 168.15, QED 0.28
Compound (SMILES): CC1=C(O)C(C)(Cc2ccc(C(C)(C)C)cc2)SC1=O
InChIKey: DUIZIHUDYQARQY-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 290.43, ALogP 4.39, HBA 3, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1F
InChIKey: PXWCLJRIMWHVSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 304.3, ALogP -1.51, HBA 5, HBD 4, PSA 144.38, QED 0.52
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(OCCC)cc3)nn12
InChIKey: ODRIUSPRMZPRHG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human Adenosine A1 receptor expressed in CHO cells at 10000 nM
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 350.43, ALogP 3.8, HBA 6, HBD 1, PSA 80.99, QED 0.55
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCc3ncc[nH]3)c2C#N)cc1
InChIKey: BCWROVBBUOSFGD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human adenosine A2A receptor expressed in HEK293 cells using [3H]ZM-241385
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 362.42, ALogP 3.1, HBA 7, HBD 2, PSA 124.4, QED 0.67
Compound (SMILES): N#Cc1c(N)nc(SCc2ncc[nH]2)c(C#N)c1-c1cccc(O)c1
InChIKey: YZZLLEXNNOPPIX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human adenosine A2A receptor expressed in HEK293 cells using [3H]ZM-241385
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 348.39, ALogP 2.8, HBA 7, HBD 3, PSA 135.4, QED 0.62
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
InChIKey: IJWIKFGUGIKEKW-FUKIBTTHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 558.68, ALogP 6.15, HBA 6, HBD 2, PSA 97.33, QED 0.33
Compound (SMILES): CCCc1cccc(CCC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: UJPMGYUNKDMJEA-FUKIBTTHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 558.68, ALogP 5.81, HBA 6, HBD 2, PSA 97.33, QED 0.31
Compound (SMILES): CCCc1cccc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: APXDEEHRWJDGMC-ICTSCBFQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 544.65, ALogP 5.42, HBA 6, HBD 2, PSA 97.33, QED 0.35
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccccc1S(N)(=O)=O
InChIKey: ILJKBQJSUDBVBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 286.31, ALogP -1.65, HBA 5, HBD 4, PSA 144.38, QED 0.51
Compound (SMILES): NCC(=O)NCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: LQFFPNBPFAGMFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 314.37, ALogP -1.93, HBA 5, HBD 4, PSA 144.38, QED 0.46
Compound (SMILES): NCC(=O)NCC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: SAHGEZSCUXWMSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 300.34, ALogP -1.97, HBA 5, HBD 4, PSA 144.38, QED 0.48
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LKLAHBJKYSFGJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 286.31, ALogP -1.65, HBA 5, HBD 4, PSA 144.38, QED 0.51
Compound (SMILES): NCC(=O)NCC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: GNBSAHWWSPQFBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 286.31, ALogP -1.65, HBA 5, HBD 4, PSA 144.38, QED 0.51
Compound (SMILES): O=C(Cl)C1=Cc2ccccc2CC1=O
InChIKey: XORKLRHFDSKKQF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase (MAO B)
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 206.63, ALogP 1.96, HBA 2, HBD 0, PSA 34.14, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)C=C(C(=O)Cl)C(=O)C2
InChIKey: QVOYZXHTFPOKJV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase (MAO B)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 220.66, ALogP 2.27, HBA 2, HBD 0, PSA 34.14, QED 0.54
Compound (SMILES): O=C(O)C1=Cc2cc([N+](=O)[O-])ccc2CC1=O
InChIKey: JRADPUSEXHKYKE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase (MAO B)
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 233.18, ALogP 1.19, HBA 4, HBD 1, PSA 97.51, QED 0.47
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3cccc(C)c3)nn12
InChIKey: SSTQNDMKRISULN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 306.37, ALogP 3.32, HBA 5, HBD 1, PSA 71.76, QED 0.63
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: IWTGCCHOUSDKHV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 476.32, ALogP 3.14, HBA 4, HBD 2, PSA 86.71, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)C(=O)NO)cc1
InChIKey: VOESHNWTIDIZCL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 274.3, ALogP -0.13, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): Nc1ccc(S(=O)(=O)NO)cc1
InChIKey: HBZIAYRTJNOIOI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 188.21, ALogP -0.06, HBA 4, HBD 3, PSA 92.42, QED 0.45
Compound (SMILES): COc1ccc2c(c1)CCC(C1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: XYGFUOFZJNRUOD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 349.47, ALogP 4.35, HBA 3, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2Cl)[nH]c2nc(N)nc(N)c12
InChIKey: KNRRSDWRVYSYQY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii (Toxoplasma gondii)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.24, ALogP 3.89, HBA 5, HBD 3, PSA 93.61, QED 0.66
Compound (SMILES): COc1cccc(Sc2[nH]c3nc(N)nc(N)c3c2C)c1
InChIKey: RKFQENIRKKUKNW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii (Toxoplasma gondii)
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 301.38, ALogP 2.59, HBA 6, HBD 3, PSA 102.84, QED 0.69
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: SNYKGOMEURTYMK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 424.35, ALogP 2.47, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): Cc1ccc(CN2CCC(C3CCc4ccccc4C3=O)CC2)cc1.O
InChIKey: GSDIVDZHUVDTSH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 333.48, ALogP 4.65, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: WOQBLVJNTIATHT-FTJBHMTQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine trypsin
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 589.55, ALogP 3.91, HBA 5, HBD 3, PSA 121.6, QED 0.31
Compound (SMILES): O=C(Nc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1I)c1ccccc1
InChIKey: HRYHIXCPOVTQSG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity for human Platelet Thromboxane A2 / Prostaglandin (TP), by radioligand competition binding assays using [3H]-SQ 29548 as radioligand
Measurement: Ki = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 500.34, ALogP 4.38, HBA 4, HBD 4, PSA 81.59, QED 0.32
Compound (SMILES): Oc1cc2c(cc1O)C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC2
InChIKey: OXDZNWCUNBBTAP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity for human Platelet Thromboxane A2 / Prostaglandin (TP), by radioligand competition binding assays using [3H]-SQ 29548 as radioligand
Measurement: Ki = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 391.31, ALogP 4.56, HBA 3, HBD 3, PSA 52.49, QED 0.52
Compound (SMILES): CCCCCc1nc2[nH]cnc2c2nc(-c3ccccc3)nn12
InChIKey: CFXLUAWKGPSLGN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 306.37, ALogP 3.4, HBA 5, HBD 1, PSA 71.76, QED 0.57
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccccc3)nn12
InChIKey: LTQQXOYFDPLYHI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 292.35, ALogP 3.01, HBA 5, HBD 1, PSA 71.76, QED 0.63