lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1Cc2[nH]c(-c3ccncc3)cc2C(=O)N1
InChIKey: LGYXUGLGEXIVHX-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 227.27, ALogP 1.75, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): CC(C)C1Cc2[nH]c(-c3ccncc3)cc2C(=O)N1
InChIKey: BSRFSLBWQIAKHD-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 255.32, ALogP 2.39, HBA 2, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): O=C1NC(C2CC2)Cc2[nH]c(-c3ccncc3)cc21
InChIKey: YKAJZASNPFYXPE-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 253.31, ALogP 2.14, HBA 2, HBD 2, PSA 57.78, QED 0.86
Compound (SMILES): CC(C)CC1Cc2[nH]c(-c3ccncc3)cc2C(=O)N1
InChIKey: DNQQOYHORIBFLK-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 269.35, ALogP 2.78, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): CC1(C)Cc2[nH]c(-c3ccncc3)cc2C(=O)N1
InChIKey: RDFLEVCRRDMGGW-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 241.29, ALogP 2.14, HBA 2, HBD 2, PSA 57.78, QED 0.8
Compound (SMILES): O=C1N[C@@H](COCc2ccccc2)Cc2[nH]c(-c3ccncc3)cc21
InChIKey: LOEVGNCWPJDTPG-MRXNPFEDSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 333.39, ALogP 2.95, HBA 3, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): CCCn1c(C)c(C(=O)c2cccc3cc(OC)ccc23)c2ccccc21
InChIKey: PJQIBVPPWAUFQB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.45, ALogP 5.75, HBA 3, HBD 0, PSA 31.23, QED 0.43
Compound (SMILES): CCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: PUBXDTLETUTKIJ-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 3134 nM (pChEMBL 5.5)
Descriptors: MW 370.58, ALogP 7.16, HBA 2, HBD 0, PSA 18.46, QED 0.39
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2c(OC)ccc3ccccc23)c2ccccc21
InChIKey: POCUOUJJUBHVTI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 1379 nM (pChEMBL 5.860000133514404)
Descriptors: MW 385.51, ALogP 6.53, HBA 3, HBD 0, PSA 31.23, QED 0.27
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c(C2(O)CCOCC2)c(OC)c1
InChIKey: WLPPOOUNJPNWKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.53, ALogP 4.95, HBA 4, HBD 1, PSA 47.92, QED 0.63
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c([C@@]2(O)CCC[C@@H](C)C2)c(OC)c1
InChIKey: QRVATYZBDQGJCP-HOYKHHGWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 5055 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.58, ALogP 6.35, HBA 3, HBD 1, PSA 38.69, QED 0.51
Compound (SMILES): O=C1CCC(c2ccncc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1
InChIKey: HGHBFHADCALABU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 442.36, ALogP 3.43, HBA 4, HBD 1, PSA 62.3, QED 0.74
Compound (SMILES): O=C1CCC(c2ccc(F)cc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1
InChIKey: BUEUGBNZNPHBIF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 459.36, ALogP 4.17, HBA 3, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): COc1ccc(C2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)cc1
InChIKey: XSHGJOYDZAJONZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 471.4, ALogP 4.04, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc2)C[C@@H]1C(=O)NO
InChIKey: OKNJOSGDEWUQIH-RNAHPLFWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 496.56, ALogP 5.1, HBA 6, HBD 2, PSA 97.75, QED 0.19
Compound (SMILES): CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4cccnc4)nc4ccccc34)cc2)C[C@@H]1C(=O)NO
InChIKey: BDVFOWBSUKDWDA-GIGWZHCTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 497.55, ALogP 4.49, HBA 7, HBD 2, PSA 110.64, QED 0.2
Compound (SMILES): CCOC(=O)[C@@]1(Cc2ccc(OCc3ccnc(-c4ccccc4)c3)cc2)C[C@@H]1C(=O)NO
InChIKey: JHBDZTRMXYRABN-GJZUVCINSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 446.5, ALogP 3.94, HBA 6, HBD 2, PSA 97.75, QED 0.29
Compound (SMILES): CCCCc1nn2ncccc2c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: FLUPOKVTJQLXSE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 442.57, ALogP 4.02, HBA 8, HBD 1, PSA 74.48, QED 0.46
Compound (SMILES): COc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1
InChIKey: OJNPXUBDVGTOJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 282.31, ALogP 1.77, HBA 7, HBD 1, PSA 77.23, QED 0.79
Compound (SMILES): c1cc(-c2cnn3nc(NC4CCCC4)ccc23)nc(NC2CC2)n1
InChIKey: LTNXNHHGQLANQP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 335.42, ALogP 3.12, HBA 7, HBD 2, PSA 80.03, QED 0.75
Compound (SMILES): C=Cc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1
InChIKey: RNTPQNNOOQMIBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 278.32, ALogP 2.4, HBA 6, HBD 1, PSA 68, QED 0.79
Compound (SMILES): c1csc(-c2ccc3c(-c4ccnc(NC5CC5)n4)cnn3n2)c1
InChIKey: ULKTXVYWINYRCP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 334.41, ALogP 3.49, HBA 7, HBD 1, PSA 68, QED 0.62
Compound (SMILES): c1cc(OC[C@@H]2CN(C3CCCC3)CCO2)ccc1CN1CCOCC1
InChIKey: CCLHRWBVZOMXEV-NRFANRHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 360.5, ALogP 2.54, HBA 5, HBD 0, PSA 34.17, QED 0.78
Compound (SMILES): CCc1ccc(S(=O)(=O)N(CC(=O)N(CC)CC)c2ccc(C)cc2)cc1
InChIKey: OLDJYSWECNTPCR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.53, ALogP 3.62, HBA 3, HBD 0, PSA 57.69, QED 0.69
Compound (SMILES): CS(=O)(=O)c1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(S(C)(=O)=O)c1
InChIKey: ZCOJEMMXFPJJRU-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 496.95, ALogP 3.15, HBA 10, HBD 2, PSA 136.58, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(S(C)(=O)=O)c1
InChIKey: HGNAWYKFKAMRLN-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 511.97, ALogP 3.12, HBA 10, HBD 3, PSA 148.61, QED 0.43
Compound (SMILES): CS(=O)(=O)c1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(C(N)=O)c1
InChIKey: ISZCBHHDHSQMRQ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 461.89, ALogP 2.85, HBA 9, HBD 3, PSA 145.53, QED 0.5
Compound (SMILES): CS(=O)(=O)c1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(N2CCOCC2)c1
InChIKey: PGOJQQUKXOHEMO-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 503.97, ALogP 3.59, HBA 10, HBD 2, PSA 114.91, QED 0.52
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccncc1
InChIKey: GTORRVVNCWSJKS-OQLLNIDSSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 270.25, ALogP 1.75, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): N#Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1
InChIKey: AFUIBDRITZEBAF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells by whole cell patch clamp method
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 402.5, ALogP 3.64, HBA 5, HBD 1, PSA 72.51, QED 0.61
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC(CO)C4)CC3)nc(NCCCc3ccc(Cl)cc3)c2cc1OC
InChIKey: LOOANSAOYXBBSO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced [35S]GTPgammaS binding
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 554.14, ALogP 5.02, HBA 8, HBD 2, PSA 82.98, QED 0.34
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC(CO)C4)CC3)nc(-c3ccc(Cl)cc3)c2cc1OC
InChIKey: LNXSUUCBIPMUEJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced [35S]GTPgammaS binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 497.04, ALogP 4.64, HBA 7, HBD 1, PSA 70.95, QED 0.53
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1
InChIKey: XFCLJVABOIYOMF-QPLCGJKRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.97, ALogP 6.22, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O
InChIKey: YLHAQDFYEKJARV-MLWJPKLSSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells assessed as cell surface binding in Tris-buffered saline buffer
Measurement: Kd = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 311.23, ALogP -0.38, HBA 5, HBD 5, PSA 175.22, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)NC12CC3(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C3)C1)C2
InChIKey: RJGQWQPBVRGEAH-NDAKHDILSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells assessed as cell surface binding in Tris-buffered saline buffer
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1347.2
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCC(=O)NC12CC3(CCC=O)CC(CCC=O)(CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C3)C1)C2
InChIKey: XKCKAVHIPJZGAK-QEMQVQSXSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells assessed as cell surface binding in Tris-buffered saline buffer
Measurement: Kd = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 841.93, ALogP 4.8, HBA 10, HBD 7, PSA 279.87, QED 0.03
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCC(=O)NC12CC3(CCC=O)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C3)C1)C2
InChIKey: UHBBAYIPBQDQCJ-VDBHKRJNSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells assessed as cell surface binding in Tris-buffered saline buffer
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1151.14
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCC(=O)NC12CC3(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C3)C1)C2
InChIKey: NDYYDFAZSNLCTN-LLQFKQOXSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells assessed as cell surface binding in Tris-buffered saline buffer
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1460.36
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5c(F)cc(F)cc5[nH]c4=O)nc3c2)CC1
InChIKey: GGBRKXPKWAKIAS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 410.43, ALogP 2.68, HBA 5, HBD 3, PSA 94.04, QED 0.47
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(F)c(N(C)C)cc5[nH]c4=O)nc3c2)CC1
InChIKey: FHBAYWUJAVGYJR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 435.51, ALogP 2.61, HBA 6, HBD 3, PSA 97.28, QED 0.46
Compound (SMILES): CN1CCN(c2cccc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N)c23)CC1
InChIKey: BBEVMAFPVMSMEU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 374.45, ALogP 2.41, HBA 5, HBD 3, PSA 94.04, QED 0.5
Compound (SMILES): CN1CCCC(Oc2cccc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N)c23)C1
InChIKey: CTUHJNJXPMROFF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.46, ALogP 3.13, HBA 5, HBD 3, PSA 100.03, QED 0.5
Compound (SMILES): CC1Cc2[nH]c(-c3ccnc(N)n3)cc2C(=O)N1
InChIKey: BHDDGGCFVFXSGM-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 243.27, ALogP 0.73, HBA 4, HBD 3, PSA 96.69, QED 0.69
Compound (SMILES): CC(C)C1Cc2[nH]c(-c3ccnc(N)n3)cc2C(=O)N1
InChIKey: OICDXYXKQJKQQQ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 271.32, ALogP 1.36, HBA 4, HBD 3, PSA 96.69, QED 0.77
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)CC(C2CC2)NC3=O)n1
InChIKey: WSUZSWPIKKHBMG-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 269.31, ALogP 1.12, HBA 4, HBD 3, PSA 96.69, QED 0.76
Compound (SMILES): CC(C)CC1Cc2[nH]c(-c3ccnc(N)n3)cc2C(=O)N1
InChIKey: HDTDNCUCODJZRH-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 285.35, ALogP 1.75, HBA 4, HBD 3, PSA 96.69, QED 0.8
Compound (SMILES): CC1(C)Cc2[nH]c(-c3ccnc(N)n3)cc2C(=O)N1
InChIKey: VMRFHULWSHKVIH-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 257.3, ALogP 1.12, HBA 4, HBD 3, PSA 96.69, QED 0.71
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)C[C@H](COCc2ccccc2)NC3=O)n1
InChIKey: IFQCFAUSONLHSX-CYBMUJFWSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 349.39, ALogP 1.93, HBA 5, HBD 3, PSA 105.92, QED 0.65
Compound (SMILES): CCC1CNC(=O)c2cc(-c3ccncc3)[nH]c21
InChIKey: LAIAKGZOZZSYAE-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 241.29, ALogP 2.31, HBA 2, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): c1ccc2[nH]c(-c3cc[nH]n3)nc2c1
InChIKey: IYTGPPNUOLLGBE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 184.2, ALogP 1.95, HBA 2, HBD 2, PSA 57.36, QED 0.61
Compound (SMILES): CC(=O)Nc1c[nH]nc1-c1nc2ccccc2[nH]1
InChIKey: LEFKZSWCBZBDLU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 241.25, ALogP 1.91, HBA 3, HBD 3, PSA 86.46, QED 0.64
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccccc2[nH]1)c1ccccc1
InChIKey: FPKSFXFWECAIBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 303.33, ALogP 3.21, HBA 3, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)c1ccccc1
InChIKey: CMEKRUHUVGTVLK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 402.46, ALogP 3.04, HBA 5, HBD 3, PSA 98.93, QED 0.48
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccc(F)cc1
InChIKey: AKIIIZOJWRPEPQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.45, ALogP 3.18, HBA 5, HBD 3, PSA 98.93, QED 0.46
Compound (SMILES): COc1cccc(C2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1
InChIKey: XSYXVRSGXZPMBZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 471.4, ALogP 4.04, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)O)cc1C1(C2CCN(Cc3ccc(Br)cc3)CC2)CCC(=O)NC1=O
InChIKey: OAMHMUWIKBFYCK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 551.46, ALogP 3.29, HBA 6, HBD 2, PSA 113.01, QED 0.42
Compound (SMILES): O=C1CCC(c2cccc(Cl)c2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1
InChIKey: YUNPCQWVQPGUQN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 475.81, ALogP 4.69, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): O=C1CCC(c2ccc(C(=O)O)cc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1
InChIKey: UPVYFHOSLXYKOX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 485.38, ALogP 3.73, HBA 4, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): CCc1cc(COc2ccc(C[C@]3(C(N)=O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: CUWRDADPFHLEIY-YKSBVNFPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 419.48, ALogP 2.92, HBA 5, HBD 3, PSA 114.54, QED 0.38
Compound (SMILES): NC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4cccnc4)nc4ccccc34)c(F)c2)C[C@@H]1C(=O)NO
InChIKey: YGDNTXRQOGWMGK-HRFSGMKKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 486.5, ALogP 3.55, HBA 6, HBD 3, PSA 127.43, QED 0.26
Compound (SMILES): Fc1ccc(-c2ccc3c(-c4ccnc(NC5CC5)n4)cnn3n2)cc1
InChIKey: RVSCHTJBVVTPSV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 346.37, ALogP 3.57, HBA 6, HBD 1, PSA 68, QED 0.61
Compound (SMILES): c1cc(-c2cnn3nc(N4CCOCC4)ccc23)nc(NC2CC2)n1
InChIKey: RLKIXFRFDGFKOP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 337.39, ALogP 1.6, HBA 8, HBD 1, PSA 80.47, QED 0.77
Compound (SMILES): c1cc(-c2cnn3nc(N4CCCC4)ccc23)nc(NC2CC2)n1
InChIKey: DVNFZJOHZGRBGM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 321.39, ALogP 2.36, HBA 7, HBD 1, PSA 71.24, QED 0.8
Compound (SMILES): Oc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1
InChIKey: XKYJKKJKDAGKNZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 268.28, ALogP 1.47, HBA 7, HBD 2, PSA 88.23, QED 0.75
Compound (SMILES): CC(C)Oc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1
InChIKey: MFBCYZQBHGCRST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 310.36, ALogP 2.55, HBA 7, HBD 1, PSA 77.23, QED 0.78
Compound (SMILES): FC(F)(F)CNc1nccc(-c2cnn3ncccc23)n1
InChIKey: JOSDAWJORYYQIX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 294.24, ALogP 2.16, HBA 6, HBD 1, PSA 68, QED 0.8
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: OIZZIGIDVRTSOX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.51, ALogP 3.37, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: AIXCMUNOUXBXJD-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.51, ALogP 3.07, HBA 4, HBD 0, PSA 66.92, QED 0.69
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: RTEVSGHQXDGFOD-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.38, ALogP 3.82, HBA 3, HBD 0, PSA 57.69, QED 0.66
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: XGESSNQODJMQDL-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 3.2, HBA 3, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C#N)cc1
InChIKey: OVNXWLGFXQERGG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.49, ALogP 2.93, HBA 4, HBD 0, PSA 81.48, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(S(N)(=O)=O)c1
InChIKey: VBRHQHDVIDGQES-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 512.96, ALogP 2.36, HBA 10, HBD 4, PSA 174.63, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(N2CCOCC2)c1
InChIKey: BPIJWWAOPXZGJB-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 518.98, ALogP 3.55, HBA 10, HBD 3, PSA 126.94, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(NS(C)(=O)=O)c1
InChIKey: PUNOHVAFQIIDRY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 526.98, ALogP 3.09, HBA 10, HBD 4, PSA 160.64, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(C(N)=O)c1
InChIKey: GPZXMXXTXHYWJM-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 476.9, ALogP 2.82, HBA 9, HBD 4, PSA 157.56, QED 0.4
Compound (SMILES): c1cc(CCn2ccnc2)c2ccsc2c1
InChIKey: ZEWHOUCPWZPPGK-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: 50% in vitro inhibitory concentration against Thromboxane-A synthase from human whole blood by thiobarbituric acid assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 228.32, ALogP 3.34, HBA 3, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2cn1
InChIKey: JMYVVZJJTRVCDC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells by whole cell patch clamp method
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.41, ALogP 4.87, HBA 4, HBD 1, PSA 48.47, QED 0.51
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cc2ccccc2cn1
InChIKey: UPKZNVQHJZHSGN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells by whole cell patch clamp method
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 422.96, ALogP 4.22, HBA 4, HBD 1, PSA 48.47, QED 0.58
Compound (SMILES): COc1cccc2cc3n(c12)CCN(CCCCNC(=O)C1=Cc2ccccc2CN1)C3
InChIKey: AKMKMWQSLNWMNJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells by whole cell patch clamp method
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 430.55, ALogP 3.51, HBA 5, HBD 2, PSA 58.53, QED 0.56
Compound (SMILES): COc1cccc2c1C1CCN(CCCCNC(=O)C3=Cc4ccccc4CN3)CC1=N2
InChIKey: ULYVPXBJTVSSBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 430.55, ALogP 3.61, HBA 5, HBD 2, PSA 65.96, QED 0.66
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: FRRIWMVHMJBTRB-CSAKRERUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 from human HeLa cells nuclear extract by cell free fluorimetric assay
Measurement: IC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 1011.3
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: DJGOCARXUHEYRZ-AYWHDHSOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 from human HeLa cells nuclear extract by cell free fluorimetric assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 853.11, ALogP 3.33, HBA 14, HBD 8, PSA 230.82, QED 0.06
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: BCHUJJCIGPEYFV-RAYHFQHHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 from human HeLa cells nuclear extract by cell free fluorimetric assay
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1021.3
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: IDLKKCGMSKDKFN-RHSNAQLASA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 from human HeLa cells nuclear extract by cell free fluorimetric assay
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 863.11, ALogP 2.87, HBA 16, HBD 7, PSA 232.43, QED 0.07
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: YHRLBNOQGFVSSK-GGXWVIOLSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of recombinant Plasmodium falciparum HDAC1 using HDAC substrate-3 after 30 mins by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1035.33
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: SFIVOPLARTVWJB-JOHRSMMHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 from human HeLa cells nuclear extract by cell free fluorimetric assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 877.13, ALogP 3.26, HBA 16, HBD 7, PSA 232.43, QED 0.06
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: YOTANXLDCGWPPQ-QASXAQIXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 from human HeLa cells nuclear extract by cell free fluorimetric assay
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 1049.36
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: PZRNFCUOQPZHIA-MQAZABNTSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 from human HeLa cells nuclear extract by cell free fluorimetric assay
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 891.16, ALogP 3.65, HBA 16, HBD 7, PSA 232.43, QED 0.06
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: ZZONRCLYCNUZKQ-IEOJUODTSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 from human HeLa cells nuclear extract by cell free fluorimetric assay
Measurement: IC50 = 11050 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1063.38
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: VUKKXPFJYIYQBL-IRCLVBRUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 from human HeLa cells nuclear extract by cell free fluorimetric assay
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1020.27
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: VUESUWSIZHBRFK-SHZYLCPASA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 from human HeLa cells nuclear extract by cell free fluorimetric assay
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 862.07, ALogP 3.41, HBA 16, HBD 6, PSA 235.26, QED 0.07
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: DRLFGGSHPHJCRP-NUOIGXOXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 from human HeLa cells nuclear extract by cell free fluorimetric assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1034.3
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: OBRCETUNWRJYOJ-RNYCIUTISA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 from human HeLa cells nuclear extract by cell free fluorimetric assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 876.1, ALogP 3.8, HBA 16, HBD 6, PSA 235.26, QED 0.06
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: VHPRACQBUSQECO-VZLGNUQKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 from human HeLa cells nuclear extract by cell free fluorimetric assay
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 1048.33
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: OWNQXRQGTKPGNA-PDJRWEKZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 from human HeLa cells nuclear extract by cell free fluorimetric assay
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 890.13, ALogP 4.19, HBA 16, HBD 6, PSA 235.26, QED 0.06
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: RFBYOLNEWSGYFO-IPBZGWQPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 from human HeLa cells nuclear extract by cell free fluorimetric assay
Measurement: IC50 = 10550 nM (pChEMBL 4.980000019073486)
Descriptors: MW 1062.35
Compound (SMILES): COc1ccc(-c2csc(N/N=C3/CCCCC3C)n2)cc1
InChIKey: DKRVVZCXRBUGBO-CYVLTUHYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 315.44, ALogP 4.8, HBA 5, HBD 1, PSA 46.51, QED 0.82
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccccc1)C(=O)O)C(=O)O
InChIKey: DMTAKQVZLZCXBV-GJZGRUSLSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of [131I]DCIT from PSMA in human LNCAP cells
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 409.44, ALogP 1.02, HBA 5, HBD 6, PSA 165.06, QED 0.25
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: LFEGKCKGGNXWDV-KBPBESRZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [125I]MIP-1095 from PSMA in human PC3-PIP cells after 1 hr by gamma counter analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 564.33, ALogP 1.65, HBA 5, HBD 7, PSA 194.16, QED 0.14
Compound (SMILES): NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: ZZASEPMMGWJWOV-YUMQZZPRSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-glutamate substrate by HPLC method
Measurement: Ki = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 319.31, ALogP -0.81, HBA 5, HBD 6, PSA 179.05, QED 0.27
Compound (SMILES): O=C(O)CC[C@H](NC(=O)NCc1ccc(I)cc1)C(=O)O
InChIKey: UKLBULABTCFHQU-JTQLQIEISA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of [131I]DCIT from PSMA in human LNCAP cells
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 406.18, ALogP 1.41, HBA 3, HBD 4, PSA 115.73, QED 0.51
Compound (SMILES): CN1CCN(c2ccc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N)c3c2)CC1
InChIKey: NZDKMYJOLQKUML-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 374.45, ALogP 2.41, HBA 5, HBD 3, PSA 94.04, QED 0.5
Compound (SMILES): COc1no[n+]([O-])c1-c1ccccc1
InChIKey: ULWGHRHEJUUPSY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.17, ALogP 0.98, HBA 4, HBD 0, PSA 62.2, QED 0.67
Compound (SMILES): CC(C)C1CNC(=O)c2cc(-c3ccncc3)[nH]c21
InChIKey: DAENWNUTCUORJB-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 255.32, ALogP 2.56, HBA 2, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): O=C1NCC(C2CCC2)c2[nH]c(-c3ccncc3)cc21
InChIKey: DYYSXMWYKAMOKK-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 267.33, ALogP 2.7, HBA 2, HBD 2, PSA 57.78, QED 0.88
Compound (SMILES): O=C1NCC(CCF)c2[nH]c(-c3ccncc3)cc21
InChIKey: YWWLCXXTNFGQBR-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 259.28, ALogP 2.26, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): CC1(C)CNC(=O)c2cc(-c3ccncc3)[nH]c21
InChIKey: ZFOONOHKCOMKKX-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 241.29, ALogP 2.1, HBA 2, HBD 2, PSA 57.78, QED 0.8
Compound (SMILES): CCC1(CC)CNC(=O)c2cc(-c3ccncc3)[nH]c21
InChIKey: ZUQDRSCXIAILRW-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 269.35, ALogP 2.88, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): O=C1NCC(c2ccccc2)c2[nH]c(-c3ccncc3)cc21
InChIKey: YTGMXIBZURMLHW-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 289.34, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CC1CNC(=O)c2cc(-c3ccnc(N)n3)[nH]c21
InChIKey: UXWFMSAYLCYBST-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 243.27, ALogP 0.9, HBA 4, HBD 3, PSA 96.69, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1
InChIKey: SOTHNRIRXPUQEZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.47, ALogP 3.43, HBA 5, HBD 4, PSA 110.96, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1F)Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1
InChIKey: HOPYTUITHBXQSC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 435.46, ALogP 3.57, HBA 5, HBD 4, PSA 110.96, QED 0.38
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)Nc1c(F)cccc1F
InChIKey: MDHHYPFBVYJHPN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 453.45, ALogP 3.71, HBA 5, HBD 4, PSA 110.96, QED 0.37
Compound (SMILES): O=C1CCC(c2cccc(C(=O)O)c2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1
InChIKey: GQMXJQWDXBFCHC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 485.38, ALogP 3.73, HBA 4, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): NC(=O)c1cccc(C2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1
InChIKey: BNIQGAKMYIPZLJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 484.39, ALogP 3.13, HBA 4, HBD 2, PSA 92.5, QED 0.64