lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: QHMPJWSCJSFIGA-AWOHZGQWSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1732.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: PMQFRNNOWSPUFK-CGUXOSPWSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1708.98
Compound (SMILES): N#Cc1cccc(-c2nc(-c3cccnc3)no2)c1
InChIKey: HGFXDSQLRSWUBO-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha4/beta2/alpha5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30532
Assay: Positive allosteric modulation of human alpha4beta2alpha5 nACHR expressed in HEK-tsA201 cells assessed as potentiation of nicotine-induced current preincubated for 15 mins followed by nicotine-treatment by fluorometric analysis
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 248.25, ALogP 2.67, HBA 5, HBD 0, PSA 75.6, QED 0.7
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccc(S(N)(=O)=O)cc2)c(SCc2cccc(C(F)(F)F)c2)cc1Cl
InChIKey: RXGVOKRXYLZGLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 593.07, ALogP 4.93, HBA 6, HBD 4, PSA 142.21, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2cccc(S(N)(=O)=O)c2)c(SCc2cccc(C(F)(F)F)c2)cc1Cl
InChIKey: QCXBFZVBKFNEIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 593.07, ALogP 4.93, HBA 6, HBD 4, PSA 142.21, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccccc2S(N)(=O)=O)c(SCc2cccc(C(F)(F)F)c2)cc1Cl
InChIKey: WGGRREOWNDLXAZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 593.07, ALogP 4.93, HBA 6, HBD 4, PSA 142.21, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NNc2ccc(S(N)(=O)=O)cc2)c(SCc2cccc(C(F)(F)F)c2)cc1Cl
InChIKey: NEPYYEBUNUJHAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 608.09, ALogP 4.44, HBA 7, HBD 5, PSA 154.24, QED 0.11
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NCc2ccc(S(N)(=O)=O)cc2)c(SCc2cccc(C(F)(F)F)c2)cc1Cl
InChIKey: JWZXMNMNQPNTAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 607.1, ALogP 4.61, HBA 6, HBD 4, PSA 142.21, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2nnc(S(N)(=O)=O)s2)c(SCc2cccc(C(F)(F)F)c2)cc1Cl
InChIKey: BIQKNYCTHPYAOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 601.08, ALogP 3.78, HBA 9, HBD 4, PSA 167.99, QED 0.18
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccc(S(N)(=O)=O)cc2)c(SCc2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: BHMMAACOSZZPLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 593.07, ALogP 4.93, HBA 6, HBD 4, PSA 142.21, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2cccc(S(N)(=O)=O)c2)c(SCc2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: MIOOFSONBIXJOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 593.07, ALogP 4.93, HBA 6, HBD 4, PSA 142.21, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccccc2S(N)(=O)=O)c(SCc2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: CSBVUXAGUJLEQD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 593.07, ALogP 4.93, HBA 6, HBD 4, PSA 142.21, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NNc2ccc(S(N)(=O)=O)cc2)c(SCc2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: BXHCUURNFNRPCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 608.09, ALogP 4.44, HBA 7, HBD 5, PSA 154.24, QED 0.11
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NCc2ccc(S(N)(=O)=O)cc2)c(SCc2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: IRKHSVUCBDBFTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 607.1, ALogP 4.61, HBA 6, HBD 4, PSA 142.21, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2nnc(S(N)(=O)=O)s2)c(SCc2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: AGOABRSQZRUIGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 601.08, ALogP 3.78, HBA 9, HBD 4, PSA 167.99, QED 0.18
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccc(S(N)(=O)=O)cc2)c(SCc2cccc3ccccc23)cc1Cl
InChIKey: ODQUEOATUYWCQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 575.14, ALogP 5.07, HBA 6, HBD 4, PSA 142.21, QED 0.14
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2cccc(S(N)(=O)=O)c2)c(SCc2cccc3ccccc23)cc1Cl
InChIKey: DKOLGDQJSMNOIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 575.14, ALogP 5.07, HBA 6, HBD 4, PSA 142.21, QED 0.14
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccccc2S(N)(=O)=O)c(SCc2cccc3ccccc23)cc1Cl
InChIKey: SRGKCIITCQMQIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 575.14, ALogP 5.07, HBA 6, HBD 4, PSA 142.21, QED 0.14
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NNc2ccc(S(N)(=O)=O)cc2)c(SCc2cccc3ccccc23)cc1Cl
InChIKey: XQTXBPVEHHMGNO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 590.15, ALogP 4.57, HBA 7, HBD 5, PSA 154.24, QED 0.09
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NCc2ccc(S(N)(=O)=O)cc2)c(SCc2cccc3ccccc23)cc1Cl
InChIKey: YUCOUDJYURWQGQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 589.16, ALogP 4.74, HBA 6, HBD 4, PSA 142.21, QED 0.13
Compound (SMILES): CN1CCc2c(c3cccc4c3n2-c2ccccc2CC4)C1
InChIKey: DVSMVUMYJDOPJQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]QNB from muscarinic M5 receptor (unknown origin)
Measurement: Ki = 5157 nM (pChEMBL 5.289999961853027)
Descriptors: MW 288.39, ALogP 3.72, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): CN1CCc2c(c3cccc4c3n2Cc2ccccc2C4)C1
InChIKey: RQBRUGMHSQYCNU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]Pyrilamine from histamine H1 receptor (unknown origin)
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 288.39, ALogP 3.58, HBA 2, HBD 0, PSA 8.17, QED 0.48
Compound (SMILES): CN1CCc2c(c3cccc4c3n2CCc2ccccc2-4)C1
InChIKey: XKGPHJMKJBEURD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine A2A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 3.85, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: NSDOLJZXPOIJLJ-LJAQVGFWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 471.65, ALogP 4.25, HBA 4, HBD 2, PSA 69.8, QED 0.52
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(CCCCc2ccccc2)CC1
InChIKey: LJWJIAGUUHPNOE-DEOSSOPVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 409.57, ALogP 3.05, HBA 4, HBD 2, PSA 69.8, QED 0.66
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(C/C=C/Cc2ccccc2)CC1
InChIKey: IIWYJZIIZNWOMN-JXSPYEIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cells assessed as stimulation of [35S]-GTPgammaS binding after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.56, ALogP 2.82, HBA 4, HBD 2, PSA 69.8, QED 0.69
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(C/C=C\Cc2ccccc2)CC1
InChIKey: IIWYJZIIZNWOMN-POUSAUBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 407.56, ALogP 2.82, HBA 4, HBD 2, PSA 69.8, QED 0.69
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(CCCCCc2ccccc2)CC1
InChIKey: MKQISTQPDCMIKE-VWLOTQADSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cells assessed as stimulation of [35S]-GTPgammaS binding after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 423.6, ALogP 3.44, HBA 4, HBD 2, PSA 69.8, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCCc2ccccc21
InChIKey: KRHADFQFXOESJZ-SFHVURJKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor (unknown origin)
Measurement: Ki = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 324.42, ALogP 2.86, HBA 3, HBD 2, PSA 66.56, QED 0.91
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC(Cc2ccccc2)c2ccccc21
InChIKey: XRSVQCVOLXXZHN-QBGQUKIHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 414.55, ALogP 4.64, HBA 3, HBD 2, PSA 66.56, QED 0.64
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: CTWBAHNLIQXLPU-QFIPXVFZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 366.51, ALogP 3.36, HBA 3, HBD 2, PSA 66.56, QED 0.85
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC(CCCc2ccccc2)CC1
InChIKey: VOBKLOJXJBMNQG-DEOSSOPVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 394.56, ALogP 4.14, HBA 3, HBD 2, PSA 66.56, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(CCCc2ccccc2)CC1
InChIKey: DEPLIXINVXNOOD-QHCPKHFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 395.55, ALogP 2.66, HBA 4, HBD 2, PSA 69.8, QED 0.76
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(CCCc2cccc3ccccc23)CC1
InChIKey: ONJXNUUVHYKXSO-MHZLTWQESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 445.61, ALogP 3.81, HBA 4, HBD 2, PSA 69.8, QED 0.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(C/C=C/c2cccc3ccccc23)CC1
InChIKey: XQBMIUYKELQWJM-FJEQHEBYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 443.59, ALogP 3.89, HBA 4, HBD 2, PSA 69.8, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)c1cccnc1SCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: WLJMFIHMNNWSTN-LQFWIBAVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity to NPYY1 receptor (unknown origin)
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 4059.65
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2nnc(S(N)(=O)=O)s2)c(SCc2cccc3ccccc23)cc1Cl
InChIKey: QOZGMVAYBZUQCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 583.14, ALogP 3.92, HBA 9, HBD 4, PSA 167.99, QED 0.14
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccc(S(N)(=O)=O)cc2)c(SCc2cc(=O)[nH]c3ccccc23)cc1Cl
InChIKey: XWANZPPOLTWYHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 592.12, ALogP 3.75, HBA 7, HBD 5, PSA 175.07, QED 0.12
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2cccc(S(N)(=O)=O)c2)c(SCc2cc(=O)[nH]c3ccccc23)cc1Cl
InChIKey: DHMDQCDJMIRJLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 592.12, ALogP 3.75, HBA 7, HBD 5, PSA 175.07, QED 0.12
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccccc2S(N)(=O)=O)c(SCc2cc(=O)[nH]c3ccccc23)cc1Cl
InChIKey: DSCYGIFZTREXGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 592.12, ALogP 3.75, HBA 7, HBD 5, PSA 175.07, QED 0.12
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NNc2ccc(S(N)(=O)=O)cc2)c(SCc2cc(=O)[nH]c3ccccc23)cc1Cl
InChIKey: CDGGKZAWLHCECH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 607.14, ALogP 3.26, HBA 8, HBD 6, PSA 187.1, QED 0.08
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NCc2ccc(S(N)(=O)=O)cc2)c(SCc2cc(=O)[nH]c3ccccc23)cc1Cl
InChIKey: YXCICDFDWQAFDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 606.15, ALogP 3.43, HBA 7, HBD 5, PSA 175.07, QED 0.12
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccc(S(N)(=O)=O)cc2)c(SCc2cc3c(cc2Cl)OCO3)cc1Cl
InChIKey: HCJJDZZMUBIVDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 603.53, ALogP 4.3, HBA 8, HBD 4, PSA 160.67, QED 0.18
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2cccc(S(N)(=O)=O)c2)c(SCc2cc3c(cc2Cl)OCO3)cc1Cl
InChIKey: COESCMBZZPSMGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 603.53, ALogP 4.3, HBA 8, HBD 4, PSA 160.67, QED 0.18
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NNc2ccc(S(N)(=O)=O)cc2)c(SCc2cc3c(cc2Cl)OCO3)cc1Cl
InChIKey: COYAXHUTWXAHDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 618.55, ALogP 3.8, HBA 9, HBD 5, PSA 172.7, QED 0.11
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NCc2ccc(S(N)(=O)=O)cc2)c(SCc2cc3c(cc2Cl)OCO3)cc1Cl
InChIKey: YWLQTOODWWWXLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 617.56, ALogP 3.97, HBA 8, HBD 4, PSA 160.67, QED 0.17
Compound (SMILES): CCn1c(-c2ccc(OC)cc2)c(C)c2cc(OC)ccc21
InChIKey: UTTXPSRSTNWYTF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]-kainate from GluK1 receptor (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.38, ALogP 4.65, HBA 3, HBD 0, PSA 23.39, QED 0.7
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2cccnc2)s1
InChIKey: PSQKRXABUNNCAU-UXBLZVDNSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA isomer relaxation preincubated for 5 mins followed by pBS(SK+) DNA addition by agarose gel electrophoresis
Measurement: EC50 = 27650 nM (pChEMBL 4.559999942779541)
Descriptors: MW 287.37, ALogP 2.16, HBA 4, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: MGCYWLIOYRXTDE-KLMBZYLCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1609.82
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KJQOYUHYAZGPIZ-PIJHVLQJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at Sprague-Dawley rat alpha3beta4 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 1807.01
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: WINQUAHGULGZED-YTEPHYKOSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 6 to 10 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1981.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: VVDRDHLUVVGURR-LWMCYQQMSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1651.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: LKHNWNJXVYAMBI-ODIAZMNBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1663.91
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: VFBLBKKMLKAPON-VFWMWCIBSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of alpha9alpha10 (unknown origin) nAChR
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1569.85
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: AIKMSOHWSGWCNX-VAYQAVKTSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha3beta4 nAChR
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1351.59
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: MXSUSAVIZSMZTP-OKLNXYDLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of rat alpha7 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1311.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XYNXUMFICNCKEN-LBSPCVAOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of rat alpha7 nAChR expressed in Xenopus laevis assessed as inhibition of ACh-induced current after 2 to 4 days by voltage clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1489.82
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O
InChIKey: NKUDGJUBIVEDTF-FYJGNVAPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.91, ALogP 2.22, HBA 6, HBD 2, PSA 108.3, QED 0.55
Compound (SMILES): N[C@@H]1C[C@H]1c1ccc(-c2cccc(O)c2)cc1
InChIKey: DSOJSZXQRJGBCW-LSDHHAIUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Monoamine Oxidase Assays: Assays were conducted in 96-well black plates with clear bottom (Corning) in a final volume of 100 μL. The assay buffer was 100 mM HEPES, pH 7.5. Each experiment was performed in triplicate within the same experiment. Briefly, a fixed amount of MAO (0.25 μg for MAO-A and 0.5 μg for MA-B) was incubated on ice for 15 minutes in the reaction buffer, in the absence and/or in the presence of various concentrations of inhibitor (e.g., from 0 to 50 μM, depending on the inhibitor strength). Tranylcypromine (Biomol International) was used as a control for inhibition. After leaving the enzyme(s) interacting with the inhibitor, 60 to 90 μM of kynuramine was added to each reaction for MAO-B and MAO-A assay respectively, and the reaction was left for 1 hour at 37° C. in the dark. The oxidative deamination of the substrate was stopped by adding 50 μL (v/v) of NaOH 2N. The conversion of kynuramine to 4-hydroxyquinoline, was monitored by fluorescence (excitation at 320 nm, emission at 360 nm) using a microplate reader (Infinite 200, Tecan).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 225.29, ALogP 2.87, HBA 2, HBD 2, PSA 46.25, QED 0.83
Compound (SMILES): CCn1c(-c2ccccc2)cc2cc(OC)ccc21
InChIKey: RSJOYCGGYODQLG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]-kainate from GluK1 receptor (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 251.33, ALogP 4.34, HBA 2, HBD 0, PSA 14.16, QED 0.68
Compound (SMILES): Cc1ccc(/C=C2\CNCC3=C2N=C2SC=C(c4ccccc4)N2C3c2ccc(C)cc2)cc1
InChIKey: KGZWOOTZJBDGCI-PCLIKHOPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 461.63, ALogP 6.7, HBA 4, HBD 1, PSA 27.63, QED 0.47
Compound (SMILES): Clc1ccc(/C=C2\CNCC3=C2N=C2SC=C(c4ccccc4)N2C3c2ccc(Cl)cc2)cc1
InChIKey: ZEIFJJKBAHPYGV-KGENOOAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 502.47, ALogP 7.39, HBA 4, HBD 1, PSA 27.63, QED 0.4
Compound (SMILES): Fc1ccc(/C=C2\CNCC3=C2N=C2SC=C(c4ccccc4)N2C3c2ccc(F)cc2)cc1
InChIKey: OHNVVKMOCYXIGD-KGENOOAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 469.56, ALogP 6.36, HBA 4, HBD 1, PSA 27.63, QED 0.48
Compound (SMILES): Fc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4)C(c4ccccc4)N23)cc1
InChIKey: YAFDVLXBQSRALV-PXLXIMEGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 20320 nM (pChEMBL 4.690000057220459)
Descriptors: MW 451.57, ALogP 6.22, HBA 4, HBD 1, PSA 27.63, QED 0.51
Compound (SMILES): Fc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4Cl)C(c4ccccc4Cl)N23)cc1
InChIKey: MEIKWAUCZKJDPF-CPNJWEJPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 520.46, ALogP 7.53, HBA 4, HBD 1, PSA 27.63, QED 0.39
Compound (SMILES): COc1ccccc1/C=C1\CNCC2=C1N=C1SC=C(c3ccc(F)cc3)N1C2c1ccccc1OC
InChIKey: FVKWBAHPUAWUCW-RCCKNPSSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 511.62, ALogP 6.24, HBA 6, HBD 1, PSA 46.09, QED 0.44
Compound (SMILES): Cc1ccc(/C=C2\CNCC3=C2N=C2SC=C(c4ccc(F)cc4)N2C3c2ccc(C)cc2)cc1
InChIKey: YFUMPZIUDXZOGA-BUVRLJJBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 479.62, ALogP 6.84, HBA 4, HBD 1, PSA 27.63, QED 0.45
Compound (SMILES): Fc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccc(Cl)cc4)C(c4ccc(Cl)cc4)N23)cc1
InChIKey: BRZGSSIWSSYQOZ-DEDYPNTBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 520.46, ALogP 7.53, HBA 4, HBD 1, PSA 27.63, QED 0.39
Compound (SMILES): Fc1ccc(/C=C2\CNCC3=C2N=C2SC=C(c4ccc(F)cc4)N2C3c2ccc(F)cc2)cc1
InChIKey: AJCILFHONNNLGQ-DEDYPNTBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 13160 nM (pChEMBL 4.880000114440918)
Descriptors: MW 487.55, ALogP 6.5, HBA 4, HBD 1, PSA 27.63, QED 0.46
Compound (SMILES): Clc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4)C(c4ccccc4)N23)cc1
InChIKey: NTZLPLZBYOMXSP-PXLXIMEGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 23850 nM (pChEMBL 4.619999885559082)
Descriptors: MW 468.03, ALogP 6.74, HBA 4, HBD 1, PSA 27.63, QED 0.46
Compound (SMILES): Clc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4Cl)C(c4ccccc4Cl)N23)cc1
InChIKey: WCDYIAVPTZFADG-CPNJWEJPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 536.92, ALogP 8.05, HBA 4, HBD 1, PSA 27.63, QED 0.37
Compound (SMILES): COc1ccccc1/C=C1\CNCC2=C1N=C1SC=C(c3ccc(Cl)cc3)N1C2c1ccccc1OC
InChIKey: AVUVBKGKDCOGSY-RCCKNPSSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 528.08, ALogP 6.76, HBA 6, HBD 1, PSA 46.09, QED 0.4
Compound (SMILES): Cc1ccc(/C=C2\CNCC3=C2N=C2SC=C(c4ccc(Cl)cc4)N2C3c2ccc(C)cc2)cc1
InChIKey: UTUXRMJRHAGSCT-BUVRLJJBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 21740 nM (pChEMBL 4.659999847412109)
Descriptors: MW 496.08, ALogP 7.36, HBA 4, HBD 1, PSA 27.63, QED 0.41
Compound (SMILES): Clc1ccc(/C=C2\CNCC3=C2N=C2SC=C(c4ccc(Cl)cc4)N2C3c2ccc(Cl)cc2)cc1
InChIKey: LZGQSXPHQTXUGY-DEDYPNTBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 536.92, ALogP 8.05, HBA 4, HBD 1, PSA 27.63, QED 0.37
Compound (SMILES): Fc1ccc(/C=C2\CNCC3=C2N=C2SC=C(c4ccc(Cl)cc4)N2C3c2ccc(F)cc2)cc1
InChIKey: OHKCOQGAJDGEIC-DEDYPNTBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 10270 nM (pChEMBL 4.989999771118164)
Descriptors: MW 504.01, ALogP 7.02, HBA 4, HBD 1, PSA 27.63, QED 0.42
Compound (SMILES): COc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4)C(c4ccccc4)N23)cc1
InChIKey: LESNVGHCGIMYEU-XQNSMLJCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 15920 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.61, ALogP 6.09, HBA 5, HBD 1, PSA 36.86, QED 0.51
Compound (SMILES): COc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4Cl)C(c4ccccc4Cl)N23)cc1
InChIKey: SXNBYFCNJKLKND-XSFVSMFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 532.5, ALogP 7.4, HBA 5, HBD 1, PSA 36.86, QED 0.38
Compound (SMILES): COc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4OC)C(c4ccccc4OC)N23)cc1
InChIKey: FPOSITSESXWBAH-CJLVFECKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 11970 nM (pChEMBL 4.920000076293945)
Descriptors: MW 523.66, ALogP 6.11, HBA 7, HBD 1, PSA 55.32, QED 0.42
Compound (SMILES): COc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccc(C)cc4)C(c4ccc(C)cc4)N23)cc1
InChIKey: CTVNTPIFRHFOFR-PCLIKHOPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 10440 nM (pChEMBL 4.980000019073486)
Descriptors: MW 491.66, ALogP 6.71, HBA 5, HBD 1, PSA 36.86, QED 0.44
Compound (SMILES): COc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccc(Cl)cc4)C(c4ccc(Cl)cc4)N23)cc1
InChIKey: BJTJWSNHVLJIJI-KGENOOAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 532.5, ALogP 7.4, HBA 5, HBD 1, PSA 36.86, QED 0.38
Compound (SMILES): COc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccc(F)cc4)C(c4ccc(F)cc4)N23)cc1
InChIKey: KBZWOXRTKNUZMO-KGENOOAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 22410 nM (pChEMBL 4.650000095367432)
Descriptors: MW 499.59, ALogP 6.37, HBA 5, HBD 1, PSA 36.86, QED 0.45
Compound (SMILES): Cl.NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: VYVWOUFCKCMSIG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3-H4 peptide as substrate assessed as H2O2 produced after 15 mins by amplex red assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): CCCCOC(=O)Cc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: NXGVBKIUPUWPHV-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes by scintillation counting analysis
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 358.48, ALogP 4.89, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC(=O)O)cc1OC2(C)C
InChIKey: OJEXEXIMQPBJQS-CHWSQXEVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.37, ALogP 3.63, HBA 3, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): CCCCOC(=O)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: MHMJQCHCBPEFEA-KBAYOESNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cell membranes by scintillation counting analysis
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 372.51, ALogP 5.45, HBA 4, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc([C@@H](C)C(=O)O)cc1OC2(C)C
InChIKey: IXXUYALAMLKSKC-MRVWCRGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.4, ALogP 4.19, HBA 3, HBD 2, PSA 66.76, QED 0.8
Compound (SMILES): CCCCOC(=O)[C@@H](C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: MHMJQCHCBPEFEA-CGTJXYLNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding Assay: All the cannabinoids discussed in this invention are tested for their ability to bind to CB1 and CB2 receptors using membranes from rat brain or HEK293 cells expressing either mCB2 or hCB2, respectively via competition-equilibrium binding using [3H]CP-55,940. Results are analyzed using nonlinear regression to determine ligand IC50 (Prism by GraphPad Software, Inc.).
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 372.51, ALogP 5.45, HBA 4, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc([C@H](C)C(=O)O)cc1OC2(C)C
InChIKey: IXXUYALAMLKSKC-IACUBPJLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.4, ALogP 4.19, HBA 3, HBD 2, PSA 66.76, QED 0.8
Compound (SMILES): CCCCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: BCRQALSSNMYCDD-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes by scintillation counting analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 386.53, ALogP 5.62, HBA 4, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)O)cc1OC2(C)C
InChIKey: CFBWMYNYLABPKP-ZIAGYGMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.42, ALogP 4.37, HBA 3, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CCCCOC(=O)C1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCC1
InChIKey: COSYJOFWOYTJSX-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding Assay: All the cannabinoids discussed in this invention are tested for their ability to bind to CB1 and CB2 receptors using membranes from rat brain or HEK293 cells expressing either mCB2 or hCB2, respectively via competition-equilibrium binding using [3H]CP-55,940. Results are analyzed using nonlinear regression to determine ligand IC50 (Prism by GraphPad Software, Inc.).
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 398.54, ALogP 5.77, HBA 4, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C(=O)O)CCC3)cc1OC2(C)C
InChIKey: UDMHGQZXMOMNSY-HUUCEWRRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 4.51, HBA 3, HBD 2, PSA 66.76, QED 0.78
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccc(S(N)(=O)=O)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: CZKDNTPLZYTQGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 525.08, ALogP 3.91, HBA 6, HBD 4, PSA 142.21, QED 0.21
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2cccc(S(N)(=O)=O)c2)c(SCc2ccccc2)cc1Cl
InChIKey: XPSLXZPIPWWCQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 525.08, ALogP 3.91, HBA 6, HBD 4, PSA 142.21, QED 0.21
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccccc2S(N)(=O)=O)c(SCc2ccccc2)cc1Cl
InChIKey: VNDPGJWCVUNFCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 525.08, ALogP 3.91, HBA 6, HBD 4, PSA 142.21, QED 0.21
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NNc2ccc(S(N)(=O)=O)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: QANRIZWZZMHDLU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 540.09, ALogP 3.42, HBA 7, HBD 5, PSA 154.24, QED 0.13
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NCc2ccc(S(N)(=O)=O)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: HUBIZXSTLYFAFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 539.1, ALogP 3.59, HBA 6, HBD 4, PSA 142.21, QED 0.2
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2nnc(S(N)(=O)=O)s2)c(SCc2ccccc2)cc1Cl
InChIKey: YTXHNJAKXLLACY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 533.08, ALogP 2.76, HBA 9, HBD 4, PSA 167.99, QED 0.2