lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)/C(=C2\NC(=S)NC2=O)c2cc(Br)ccc21
InChIKey: JIZAIBMMXIEWHB-HJWRWDBZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 EROD activity expressed in Escherichia coli JM109 assessed as inhibition of de-ethylation of 7-ethoxyresorufin to resorufin by spectrofluorometric analysis
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 338.19, ALogP 1.14, HBA 3, HBD 2, PSA 61.44, QED 0.55
Compound (SMILES): Brc1ccc2c3c(cccc13)-c1nc3ccccc3nc1-2
InChIKey: HWGCZFYFWKIEAK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 EROD activity expressed in Escherichia coli JM109 assessed as inhibition of de-ethylation of 7-ethoxyresorufin to resorufin by spectrofluorometric analysis
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 333.19, ALogP 5.19, HBA 2, HBD 0, PSA 25.78, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc2nc3c(nc2c1)-c1cccc2cccc-3c12
InChIKey: VYNABXPWCQGLHT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 EROD activity expressed in Escherichia coli JM109 assessed as inhibition of de-ethylation of 7-ethoxyresorufin to resorufin by spectrofluorometric analysis
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 299.29, ALogP 4.34, HBA 4, HBD 0, PSA 68.92, QED 0.34
Compound (SMILES): NC(=O)C(Cc1ccccc1)C[N+](=O)[O-]
InChIKey: JJVMCABGSUOHSC-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Competitive inhibition of Bacillus thermoproteolyticus thermolysin using N-[3-(2-furyl)acryloyl]Gly-L-Leu-NH2 as substrate by Dixon plot analysis
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 208.22, ALogP 0.61, HBA 3, HBD 1, PSA 86.23, QED 0.57
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)C[N+](=O)[O-]
InChIKey: RKTHRRBJFPHWFZ-MSOLQXFVSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Competitive inhibition of Bacillus thermoproteolyticus thermolysin using N-[3-(2-furyl)acryloyl]Gly-L-Leu-NH2 as substrate by Dixon plot analysis
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 370.41, ALogP 2.02, HBA 5, HBD 1, PSA 98.54, QED 0.41
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)C[N+](=O)[O-]
InChIKey: RKTHRRBJFPHWFZ-ROUUACIJSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Competitive inhibition of Bacillus thermoproteolyticus thermolysin using N-[3-(2-furyl)acryloyl]Gly-L-Leu-NH2 as substrate by Dixon plot analysis
Measurement: Ki = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 370.41, ALogP 2.02, HBA 5, HBD 1, PSA 98.54, QED 0.41
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)C[N+](=O)[O-]
InChIKey: RKTHRRBJFPHWFZ-QZTJIDSGSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Competitive inhibition of Bacillus thermoproteolyticus thermolysin using N-[3-(2-furyl)acryloyl]Gly-L-Leu-NH2 as substrate by Dixon plot analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 370.41, ALogP 2.02, HBA 5, HBD 1, PSA 98.54, QED 0.41
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)C[N+](=O)[O-]
InChIKey: RKTHRRBJFPHWFZ-ZWKOTPCHSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Competitive inhibition of Bacillus thermoproteolyticus thermolysin using N-[3-(2-furyl)acryloyl]Gly-L-Leu-NH2 as substrate by Dixon plot analysis
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 370.41, ALogP 2.02, HBA 5, HBD 1, PSA 98.54, QED 0.41
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)C[N+](=O)[O-]
InChIKey: ACRHPXOAKQUUBQ-CABCVRRESA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Competitive inhibition of Bacillus thermoproteolyticus thermolysin using N-[3-(2-furyl)acryloyl]Gly-L-Leu-NH2 as substrate by Dixon plot analysis
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 336.39, ALogP 1.83, HBA 5, HBD 1, PSA 98.54, QED 0.42
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)C[N+](=O)[O-]
InChIKey: ACRHPXOAKQUUBQ-GJZGRUSLSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Competitive inhibition of Bacillus thermoproteolyticus thermolysin using N-[3-(2-furyl)acryloyl]Gly-L-Leu-NH2 as substrate by Dixon plot analysis
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 336.39, ALogP 1.83, HBA 5, HBD 1, PSA 98.54, QED 0.42
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)C[N+](=O)[O-]
InChIKey: SRVSNQYPHUMRLA-CABCVRRESA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Competitive inhibition of Bacillus thermoproteolyticus thermolysin using N-[3-(2-furyl)acryloyl]Gly-L-Leu-NH2 as substrate by Dixon plot analysis
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 336.39, ALogP 1.83, HBA 5, HBD 1, PSA 98.54, QED 0.42
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)C[N+](=O)[O-]
InChIKey: SRVSNQYPHUMRLA-GJZGRUSLSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Competitive inhibition of Bacillus thermoproteolyticus thermolysin using N-[3-(2-furyl)acryloyl]Gly-L-Leu-NH2 as substrate by Dixon plot analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 336.39, ALogP 1.83, HBA 5, HBD 1, PSA 98.54, QED 0.42
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)C[N+](=O)[O-]
InChIKey: BVFFJOSEVCEAJJ-NEPJUHHUSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Competitive inhibition of Bacillus thermoproteolyticus thermolysin using N-[3-(2-furyl)acryloyl]Gly-L-Leu-NH2 as substrate by Dixon plot analysis
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 302.37, ALogP 1.63, HBA 5, HBD 1, PSA 98.54, QED 0.4
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)C[N+](=O)[O-]
InChIKey: BVFFJOSEVCEAJJ-RYUDHWBXSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Competitive inhibition of Bacillus thermoproteolyticus thermolysin using N-[3-(2-furyl)acryloyl]Gly-L-Leu-NH2 as substrate by Dixon plot analysis
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 302.37, ALogP 1.63, HBA 5, HBD 1, PSA 98.54, QED 0.4
Compound (SMILES): O=C(c1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: VMOFCYOWICLZGJ-UHFFFAOYSA-N
Target: Integrin alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56199
Assay: Inhibition of human alpha1 integrin expressed in CHO cells binding to collagen I after 2 hrs by cell-adhesion-based WST-1 assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.29, ALogP 5.03, HBA 3, HBD 1, PSA 63.24, QED 0.61
Compound (SMILES): O=C(c1ccccc1)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: KLHUDMURQSAHAW-UHFFFAOYSA-N
Target: Integrin alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56199
Assay: Inhibition of human alpha1 integrin expressed in CHO cells binding to collagen I after 2 hrs by cell-adhesion-based WST-1 assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 406.29, ALogP 5.03, HBA 3, HBD 1, PSA 63.24, QED 0.61
Compound (SMILES): O=C1c2ccccc2-c2ccc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc21
InChIKey: GXYNLSPFPPHUPK-UHFFFAOYSA-N
Target: Integrin alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56199
Assay: Inhibition of human alpha1 integrin expressed in CHO cells binding to collagen I after 2 hrs by cell-adhesion-based WST-1 assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.27, ALogP 5.01, HBA 3, HBD 1, PSA 63.24, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccc(Cl)cc1Cl
InChIKey: WKUGUUKZPZXUDJ-UHFFFAOYSA-N
Target: Integrin alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56199
Assay: Inhibition of human alpha1 integrin expressed in CHO cells binding to collagen I after 2 hrs by cell-adhesion-based WST-1 assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 390.29, ALogP 5.37, HBA 2, HBD 1, PSA 46.17, QED 0.51
Compound (SMILES): O=C(c1ccccc1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1
InChIKey: DECBQYVPJUVDGX-UHFFFAOYSA-N
Target: Integrin alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56199
Assay: Inhibition of human alpha1 integrin expressed in CHO cells binding to collagen I after 2 hrs by cell-adhesion-based WST-1 assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.3, ALogP 4.48, HBA 3, HBD 1, PSA 63.24, QED 0.62
Compound (SMILES): O=C(c1ccccc1)c1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1
InChIKey: OKGMQKIKGPNQBZ-UHFFFAOYSA-N
Target: Integrin alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56199
Assay: Inhibition of human alpha1 integrin expressed in CHO cells binding to collagen I after 2 hrs by cell-adhesion-based WST-1 assay
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 463.3, ALogP 4.32, HBA 3, HBD 1, PSA 63.24, QED 0.45
Compound (SMILES): O=C(c1ccccc1)c1cccc(NS(=O)(=O)c2ccc(I)cc2)c1
InChIKey: XENNERKLVXFAFF-UHFFFAOYSA-N
Target: Integrin alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56199
Assay: Inhibition of human alpha1 integrin expressed in CHO cells binding to collagen I after 2 hrs by cell-adhesion-based WST-1 assay
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.3, ALogP 4.32, HBA 3, HBD 1, PSA 63.24, QED 0.45
Compound (SMILES): O=C(c1ccccc1)c1ccc(OS(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1
InChIKey: JBTYBHPSYUTPGS-UHFFFAOYSA-N
Target: Integrin alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56199
Assay: Inhibition of human alpha1 integrin expressed in CHO cells binding to collagen I after 2 hrs by cell-adhesion-based WST-1 assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 423.27, ALogP 4.7, HBA 5, HBD 1, PSA 80.67, QED 0.48
Compound (SMILES): O=C(c1ccccc1)c1ccc([N-]S(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)cc1.[Na+]
InChIKey: NLIPHNPOJFTSAM-UHFFFAOYSA-M
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to alpha2beta1 integrin (unknown origin)
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.49, ALogP 5.52, HBA 3, HBD 1, PSA 63.24, QED 0.41
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2cc(F)cc(F)c2)cc(C(=O)Nc2nccs2)c1
InChIKey: PTAGXTKZJWWADL-LBPRGKRZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 420.44, ALogP 4.88, HBA 6, HBD 1, PSA 69.68, QED 0.56
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: DCUCWQYSNMLTSW-AWEZNQCLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 462.55, ALogP 4, HBA 8, HBD 1, PSA 103.82, QED 0.51
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(C)ns2)c1
InChIKey: NXWJQVBBXSGVOG-ZDUSSCGKSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of RAR alpha (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.56, ALogP 3.71, HBA 9, HBD 1, PSA 116.71, QED 0.5
Compound (SMILES): C[C@@H](CO)Oc1cc(Oc2ccc(C(=O)N(C)C)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: XOAHBZSSFWLDFT-HNNXBMFYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.48, ALogP 2.93, HBA 7, HBD 2, PSA 105.92, QED 0.56
Compound (SMILES): C[C@@H](CO)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: KNTJSHYACOBPAA-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Binding affinity to biotinylated human recombinant glucokinase expressed in Escherichia coli assessed as dissociation rate constant by SPR method
Measurement: Kd = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 450.5, ALogP 3.07, HBA 7, HBD 2, PSA 105.92, QED 0.55
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N(C)C)cc2)cc(C(=O)Nc2cc[nH]n2)c1
InChIKey: KVGFQVIQIPUWBE-HNNXBMFYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 438.48, ALogP 3.57, HBA 6, HBD 2, PSA 105.78, QED 0.53
Compound (SMILES): Cn1ccc2cc(-c3ccc4oc(N5Cc6cccnc6C5)nc4c3)ccc21
InChIKey: RQQUAYLTDYDRKG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 366.42, ALogP 4.9, HBA 5, HBD 0, PSA 47.09, QED 0.45
Compound (SMILES): Cn1ccc2cc(-c3ccc4oc(N5Cc6ccncc6C5)nc4c3)ccc21
InChIKey: DDGCPPCBGPLVKX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 366.42, ALogP 4.9, HBA 5, HBD 0, PSA 47.09, QED 0.45
Compound (SMILES): Cn1ccc2cc(-c3ccc4oc(N5CCn6cccc6C5)nc4c3)ccc21
InChIKey: MCBHKKITYUPMCN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 368.44, ALogP 4.81, HBA 5, HBD 0, PSA 39.13, QED 0.45
Compound (SMILES): COc1cccc(-c2ccc3oc(N4Cc5ccccc5C4)nc3c2)c1
InChIKey: KEWUSENQYDCJQG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 342.4, ALogP 5.02, HBA 4, HBD 0, PSA 38.5, QED 0.52
Compound (SMILES): COCc1ccc(-c2ccc3oc(N4Cc5ccccc5C4)nc3c2)cc1
InChIKey: NWOHIHILPRCSAM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 356.43, ALogP 5.16, HBA 4, HBD 0, PSA 38.5, QED 0.51
Compound (SMILES): COCc1ccc(-c2ccc3oc(N4Cc5ccccc5C4)nc3c2)cc1OC
InChIKey: XFDDBQQVCVLOPJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 386.45, ALogP 5.17, HBA 5, HBD 0, PSA 47.73, QED 0.47
Compound (SMILES): COc1cc(-c2ccc3oc(N4Cc5ccccc5C4)nc3c2)ccn1
InChIKey: IVLAPVBXSZHTRN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 343.39, ALogP 4.42, HBA 5, HBD 0, PSA 51.39, QED 0.55
Compound (SMILES): c1ccc2c(c1)CN(c1nc3cc(-c4ccc5nccn5c4)ccc3o1)C2
InChIKey: HINAWTMLKCONKH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 352.4, ALogP 4.66, HBA 5, HBD 0, PSA 46.57, QED 0.46
Compound (SMILES): Cn1ncc2cc(-c3ccc4oc(N5Cc6ccccc6C5)nc4c3)ccc21
InChIKey: ZDTAZDOZTNJJNF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 366.42, ALogP 4.9, HBA 5, HBD 0, PSA 47.09, QED 0.45
Compound (SMILES): Cn1ncc2c(-c3ccc4oc(N5Cc6ccccc6C5)nc4c3)cccc21
InChIKey: ISIVDHLDBCHKDM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 366.42, ALogP 4.9, HBA 5, HBD 0, PSA 47.09, QED 0.45
Compound (SMILES): CCn1ccc2cc(-c3ccc4oc(Nc5ccccc5)nc4c3)ccc21
InChIKey: ISUJNJHQIOHFBL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 353.43, ALogP 6.21, HBA 4, HBD 1, PSA 42.99, QED 0.42
Compound (SMILES): Cn1ccc2cc(-c3ccc4nc(N5Cc6ccccc6C5)oc4c3)ccc21
InChIKey: BCVLOOHHYPIHBK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.44, ALogP 5.51, HBA 4, HBD 0, PSA 34.2, QED 0.41
Compound (SMILES): Cn1ccc2cc(-c3cccc4nc(N5Cc6ccccc6C5)oc34)ccc21
InChIKey: SSRXUPGPJTXUQG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.44, ALogP 5.51, HBA 4, HBD 0, PSA 34.2, QED 0.41
Compound (SMILES): CN1CCC2C(C1)c1cccc3c1N2c1ccccc1CS3
InChIKey: YVENIGOVHPMTDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to serotonin 5-HT1A receptor (unknown origin) by PDSP assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 308.45, ALogP 4.23, HBA 3, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc1
InChIKey: RGIXMSXCHQWNPC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in human HEK293 cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 540.42, ALogP 6.55, HBA 6, HBD 3, PSA 102.16, QED 0.2
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)s4)ccc23)c1
InChIKey: ZOSHHOIGUVHIJR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in human HEK293 cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 504.58, ALogP 5.5, HBA 7, HBD 4, PSA 122.03, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)nc4)ccc23)c1
InChIKey: WHXCYVUSVRUZHI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in human HEK293 cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 499.53, ALogP 4.84, HBA 7, HBD 4, PSA 134.92, QED 0.19
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)ccc23)c1
InChIKey: YADIGKCHRAOMOI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in human HEK293 cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 498.55, ALogP 5.44, HBA 6, HBD 4, PSA 122.03, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)s4)cc23)c1
InChIKey: WTJDUIBDNRCFPL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in human HEK293 cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 504.58, ALogP 5.5, HBA 7, HBD 4, PSA 122.03, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)nc4)cc23)c1
InChIKey: WWOKSCYKKHLDQZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in human HEK293 cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 499.53, ALogP 4.84, HBA 7, HBD 4, PSA 134.92, QED 0.19
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)cc23)c1
InChIKey: FJXOZMGDPBTRIC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in human HEK293 cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 498.55, ALogP 5.44, HBA 6, HBD 4, PSA 122.03, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(OCc4ccc(C(=O)Nc5ccccc5N)cc4)cc23)c1
InChIKey: SEVGOOROBLVJGK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in human HEK293 cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 485.55, ALogP 5.77, HBA 6, HBD 3, PSA 102.16, QED 0.2
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)Nc5ccccc5N)c4)cc23)c1
InChIKey: UGEGMLHKJYPRKJ-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in human HEK293 cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 534.6, ALogP 4.63, HBA 8, HBD 3, PSA 132, QED 0.16
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)NO)c4)cc23)c1
InChIKey: XGSCWZVQRNHENL-RMKNXTFCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in human HEK293 cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 459.49, ALogP 2.91, HBA 8, HBD 3, PSA 126.21, QED 0.18
Compound (SMILES): O=C(NCc1ccccc1)Nc1nc(-c2ccncc2)cs1
InChIKey: VOAQKUJLXWZMLR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 310.38, ALogP 3.53, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): COc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: BDCUKYUIVYKXCQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 340.41, ALogP 3.54, HBA 5, HBD 2, PSA 76.14, QED 0.74
Compound (SMILES): COc1ccccc1CNC(=O)Nc1nc(-c2ccncc2)cs1
InChIKey: YPASQEGHVZNZGD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 340.41, ALogP 3.54, HBA 5, HBD 2, PSA 76.14, QED 0.74
Compound (SMILES): COc1ccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)cc1
InChIKey: BHCICEQMPOQDHS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition Assay: Attention was focused on exploring, in turn, the SAR around the phenyl ring A, branching and substitution at the benzylic position, urea linkage of 1aa, without varying the [4-(4-pyridinyl)-2-thiazolyl] terminus (FIG. 4). The [4-(4-pyridinyl)-2-thiazolyl] group was believed to act as a hinge-binding moiety with the nitrogen of the pyridyl H-bonding to the back bone NH of the hinge Met156, as seen in the crystal complex of ROCK1 with Fasudil (PDB ID 2ESM) (Jacobs, et al., The structure of dimeric ROCK I reveals the mechanism for ligand selectivity, J Biol Chem, 2006, 281:260-8).All compounds were systematically screened against ROCK1 and ROCK2. IC50 values were systematically determined only for compounds that inhibit 40% of ROCK1 kinase activities at 50 μM.
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 340.41, ALogP 3.54, HBA 5, HBD 2, PSA 76.14, QED 0.74
Compound (SMILES): Nc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: PQGVJYYWZHMBEY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 325.4, ALogP 3.11, HBA 5, HBD 3, PSA 92.93, QED 0.64
Compound (SMILES): O=C(NCc1cccc2[nH]ccc12)Nc1nc(-c2ccncc2)cs1
InChIKey: ZSDNTKDDFYFABB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 349.42, ALogP 4.01, HBA 4, HBD 3, PSA 82.7, QED 0.52
Compound (SMILES): O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: GDVRVPIXWXOKQO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 326.38, ALogP 3.23, HBA 5, HBD 3, PSA 87.14, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1O)Nc1nc(-c2ccncc2)cs1
InChIKey: AAJJTYFYVYZEFM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 326.38, ALogP 3.23, HBA 5, HBD 3, PSA 87.14, QED 0.69
Compound (SMILES): O=C(NCc1ccc(O)cc1)Nc1nc(-c2ccncc2)cs1
InChIKey: APMUWHQDOKYMNK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 326.38, ALogP 3.23, HBA 5, HBD 3, PSA 87.14, QED 0.69
Compound (SMILES): NC(=O)Nc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: DIKDKRUREJXLMR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 368.42, ALogP 3.02, HBA 5, HBD 4, PSA 122.03, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: RGEMRRIRNSUXOQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 403.49, ALogP 2.9, HBA 6, HBD 3, PSA 113.08, QED 0.59
Compound (SMILES): CC(=O)Nc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: SEBIPHAOUSNXEJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 367.43, ALogP 3.49, HBA 5, HBD 3, PSA 96.01, QED 0.64
Compound (SMILES): COCCOc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: WWZHQXSBWHHZMU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 384.46, ALogP 3.55, HBA 6, HBD 2, PSA 85.37, QED 0.58
Compound (SMILES): CCOc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: NVVKFCFAEMFCSU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 354.44, ALogP 3.93, HBA 5, HBD 2, PSA 76.14, QED 0.7
Compound (SMILES): CCCOc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: QAYGQCLDOXUAIH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 368.46, ALogP 4.32, HBA 5, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): CC(C)Oc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: CLOVICBVGBJXBZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 368.46, ALogP 4.31, HBA 5, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): O=C(NCc1cccc(F)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: OMTODGNXVHOPIA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition Assay: Attention was focused on exploring, in turn, the SAR around the phenyl ring A, branching and substitution at the benzylic position, urea linkage of 1aa, without varying the [4-(4-pyridinyl)-2-thiazolyl] terminus (FIG. 4). The [4-(4-pyridinyl)-2-thiazolyl] group was believed to act as a hinge-binding moiety with the nitrogen of the pyridyl H-bonding to the back bone NH of the hinge Met156, as seen in the crystal complex of ROCK1 with Fasudil (PDB ID 2ESM) (Jacobs, et al., The structure of dimeric ROCK I reveals the mechanism for ligand selectivity, J Biol Chem, 2006, 281:260-8).All compounds were systematically screened against ROCK1 and ROCK2. IC50 values were systematically determined only for compounds that inhibit 40% of ROCK1 kinase activities at 50 μM.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 328.37, ALogP 3.67, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1F)Nc1nc(-c2ccncc2)cs1
InChIKey: WAJISDOQPUVLIR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 328.37, ALogP 3.67, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): O=C(NCc1ccc(F)cc1)Nc1nc(-c2ccncc2)cs1
InChIKey: YXAJDASWQIYBED-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 328.37, ALogP 3.67, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): O=C(NCc1cccc(Cl)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: ZMGTUZCVLJJGGU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 344.83, ALogP 4.18, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): O=C(NCc1ccccc1Cl)Nc1nc(-c2ccncc2)cs1
InChIKey: CDTKUIUXLBVZEB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 344.83, ALogP 4.18, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)Nc1nc(-c2ccncc2)cs1
InChIKey: LXIXCUDCSIGRGS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 344.83, ALogP 4.18, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): Cc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: FFEPZGFRGNUZQU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 324.41, ALogP 3.84, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): Cc1ccccc1CNC(=O)Nc1nc(-c2ccncc2)cs1
InChIKey: FGYYZRLXPMASHQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 324.41, ALogP 3.84, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): Cc1ccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)cc1
InChIKey: WBRWCBQGSFXWIW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 324.41, ALogP 3.84, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): COc1ccc2nc(CSc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)ccc2c1
InChIKey: PCOBPHHJGXAAIU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 438.56, ALogP 6, HBA 6, HBD 0, PSA 52.83, QED 0.3
Compound (SMILES): COc1ccc2ccc(CSc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)nc2c1
InChIKey: IXSJSJKQOZFLNL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 438.56, ALogP 6, HBA 6, HBD 0, PSA 52.83, QED 0.3
Compound (SMILES): COc1cccc2ccc(CSc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)nc12
InChIKey: JBNQRAZJXMKYNT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 438.56, ALogP 6, HBA 6, HBD 0, PSA 52.83, QED 0.3
Compound (SMILES): COc1cc(CNc2ccc(-c3c(-c4ccncc4)cnn3C)cc2)nc2ccccc12
InChIKey: XKUCJEMFMBBLND-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 421.5, ALogP 5.32, HBA 6, HBD 1, PSA 64.86, QED 0.4
Compound (SMILES): COc1ccc2nc(CNc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)ccc2c1
InChIKey: NFPWUDBWLPAQJC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 421.5, ALogP 5.32, HBA 6, HBD 1, PSA 64.86, QED 0.4
Compound (SMILES): COc1ccc2ccc(CNc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)nc2c1
InChIKey: ARKYGEBBVHLKAC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 421.5, ALogP 5.32, HBA 6, HBD 1, PSA 64.86, QED 0.4
Compound (SMILES): COc1cccc2ccc(CNc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)nc12
InChIKey: UTHHAQZDZHMZRV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 421.5, ALogP 5.32, HBA 6, HBD 1, PSA 64.86, QED 0.4
Compound (SMILES): COc1cc2ccccc2nc1COc1ccc(-c2nn(C)cc2-c2ccncc2)cc1
InChIKey: DMJIVIUKEVILJD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): COc1cc(COc2ccc(-c3nn(C)cc3-c3ccncc3)cc2)nc2ccccc12
InChIKey: BAKYRZWLXMZDHC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): COc1cccc2nc(COc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)ccc12
InChIKey: HHXGFVGBIHLXOB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): COc1ccc2nc(COc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)ccc2c1
InChIKey: BXQCPJKMAVAOIN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): COc1ccc2ccc(COc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)nc2c1
InChIKey: BRDQOLSXSCSMNW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): COc1cccc2ccc(COc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)nc12
InChIKey: ARNYNONKOHEEHV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): COc1cc(CSc2ccc(-c3nn(C)cc3-c3ccncc3)cc2)nc2ccccc12
InChIKey: MJJPZGCVPJROEU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 438.56, ALogP 6, HBA 6, HBD 0, PSA 52.83, QED 0.3
Compound (SMILES): COc1ccc2nc(CSc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)ccc2c1
InChIKey: RZXGUIDCZUHDHY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 438.56, ALogP 6, HBA 6, HBD 0, PSA 52.83, QED 0.3
Compound (SMILES): COc1ccc2ccc(CSc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)nc2c1
InChIKey: LTQLMSFJNUYZPX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.56, ALogP 6, HBA 6, HBD 0, PSA 52.83, QED 0.3
Compound (SMILES): COc1cccc2ccc(CSc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)nc12
InChIKey: ISWQPFIAGSGDGW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 438.56, ALogP 6, HBA 6, HBD 0, PSA 52.83, QED 0.3
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1Cl)N1CCC(O)(CSc2ccncc2)CC1
InChIKey: WQRVZEYURNXNER-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 433.38, ALogP 3.7, HBA 5, HBD 1, PSA 70.5, QED 0.73
Compound (SMILES): N#Cc1ccc(OCC2(O)CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)cc1F
InChIKey: RHZOBQUFIPYJNS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in CHOK1 cells assessed as inhibition of PF-04674114/GSK1016790A-induced changes in intracellular calcium level measured for 5 mins by FLIPR assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 459.33, ALogP 3.6, HBA 5, HBD 1, PSA 90.63, QED 0.74
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCC(O)(COc3ccc(C#N)c(F)c3)CC2)c(Cl)c1
InChIKey: ITHLJNNUSWDMJU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in CHOK1 cells assessed as inhibition of PF-04674114/GSK1016790A-induced changes in intracellular calcium level measured for 5 mins by FLIPR assay
Measurement: IC50 = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 449.89, ALogP 2.82, HBA 6, HBD 1, PSA 114.42, QED 0.75
Compound (SMILES): N#Cc1ccc(OCC2(O)CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: MNTWNPZVEDQTQO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 441.34, ALogP 3.46, HBA 5, HBD 1, PSA 90.63, QED 0.77
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCC(O)(COc3ccc(C#N)c(F)c3)CC2)c(C#N)c1
InChIKey: YJQMDHMEUFKXHU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in CHOK1 cells assessed as inhibition of PF-04674114/GSK1016790A-induced changes in intracellular calcium level measured for 5 mins by FLIPR assay
Measurement: IC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 440.46, ALogP 2.04, HBA 7, HBD 1, PSA 138.21, QED 0.75
Compound (SMILES): N#Cc1ccc(OCC2(O)CN(S(=O)(=O)c3ccc(Cl)cc3C#N)C2)cc1F
InChIKey: JXNGKNNORRDZIU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in CHOK1 cells assessed as inhibition of PF-04674114/GSK1016790A-induced changes in intracellular calcium level measured for 5 mins by FLIPR assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 421.84, ALogP 2.04, HBA 6, HBD 1, PSA 114.42, QED 0.79