lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIKey: VTFPWAYSHDXJCC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 466.61, ALogP 3.55, HBA 8, HBD 1, PSA 75.52, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2ccncc2c1
InChIKey: IYCITBYBDPSBBJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 450.59, ALogP 5.21, HBA 4, HBD 1, PSA 48.47, QED 0.45
Compound (SMILES): COc1cccc2ccc(=O)oc12
InChIKey: ODRDTKMYQDXVGG-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Competitive inhibition of CYP2A6 (unknown origin)
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 176.17, ALogP 1.8, HBA 3, HBD 0, PSA 39.44, QED 0.62
Compound (SMILES): CCOc1cccc2oc(=O)ccc12
InChIKey: NBDBQHYNDBEIKY-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Competitive inhibition of CYP2A6 (unknown origin)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 190.2, ALogP 2.19, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CCCOc1cccc2oc(=O)ccc12
InChIKey: SWBMDFBDRYODFS-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Competitive inhibition of CYP2A6 (unknown origin)
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 204.22, ALogP 2.58, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): Cc1ccc(Sc2ccccc2CN(C)C)c(NC(=O)c2ccc(F)cc2)c1
InChIKey: UWKDYASULVDCRI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]GBR-12935 from human cloned DAT expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 394.52, ALogP 5.6, HBA 3, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): Cc1ccc(Sc2ccccc2CN(C)C)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIKey: PWVMDDIYWPUTLR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]GBR-12935 from human cloned DAT expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 421.52, ALogP 5.37, HBA 5, HBD 1, PSA 75.48, QED 0.41
Compound (SMILES): CNCc1ccccc1Sc1ccc(C)cc1NCc1ccc(F)cc1
InChIKey: OORQAYQYEWAQJS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]GBR-12935 from human cloned DAT expressed in HEK293 cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 366.51, ALogP 5.62, HBA 3, HBD 2, PSA 24.06, QED 0.57
Compound (SMILES): Cc1ccc(Sc2ccccc2CN(C)C)c(NCc2ccc([N+](=O)[O-])cc2)c1
InChIKey: BYTXKMDEYAZNON-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]GBR-12935 from human cloned DAT expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407.54, ALogP 5.73, HBA 5, HBD 1, PSA 58.41, QED 0.38
Compound (SMILES): Cc1ccc(Sc2ccccc2CN(C)C)c(NCc2ccc(F)cc2)c1
InChIKey: LTDVATHIGODXNC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]GBR-12935 from human cloned DAT expressed in HEK293 cells
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 380.53, ALogP 5.96, HBA 3, HBD 1, PSA 15.27, QED 0.54
Compound (SMILES): COC(=O)c1ccc2[nH]c(N3CCC4(CC3)OC(=O)c3ccccc34)nc2c1
InChIKey: HEZGTATZCDHJOU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity to NPY Y1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.4, ALogP 3.02, HBA 6, HBD 1, PSA 84.52, QED 0.69
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3NC3CCCCC3)CC2)c(F)c1
InChIKey: JJMBZHMXOKDPAK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 468.53, ALogP 4.64, HBA 6, HBD 1, PSA 95.79, QED 0.38
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCCCC3)CC2)c(F)c1
InChIKey: SDHZEMOLXNOMQA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454.5, ALogP 3.89, HBA 6, HBD 0, PSA 87, QED 0.39
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)C)CC2)c(F)c1
InChIKey: PJVGTUPTMUICKQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.54, ALogP 3.18, HBA 6, HBD 0, PSA 83.99, QED 0.61
Compound (SMILES): c1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: ALSCJHCBHMRCIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 371.43, ALogP 4.94, HBA 6, HBD 1, PSA 76.58, QED 0.48
Compound (SMILES): Cc1ccc(Oc2cncc3sc(-c4nn[nH]n4)cc23)cc1
InChIKey: YEIMDRLHFGJVBY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 309.35, ALogP 3.58, HBA 6, HBD 1, PSA 76.58, QED 0.63
Compound (SMILES): Clc1ccc(Oc2cncc3sc(-c4nn[nH]n4)cc23)cc1
InChIKey: ULMZCAWRPCELOE-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 329.77, ALogP 3.92, HBA 6, HBD 1, PSA 76.58, QED 0.62
Compound (SMILES): CC(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: BOLNQVYXWUWJJK-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex membrane
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 507.63, ALogP 5.81, HBA 5, HBD 0, PSA 36.02, QED 0.31
Compound (SMILES): CCC(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: RHRXILJKQSDOMT-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex membrane
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 521.65, ALogP 6.2, HBA 5, HBD 0, PSA 36.02, QED 0.27
Compound (SMILES): CC(C)C(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: HNQYTVPEOUBBMB-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex membrane
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 535.68, ALogP 6.44, HBA 5, HBD 0, PSA 36.02, QED 0.25
Compound (SMILES): Cc1nn(C)c(C)c1-c1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIKey: XOWVWQMPGQEHDV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 423.54, ALogP 3.76, HBA 7, HBD 1, PSA 72.28, QED 0.68
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5cnn(Cc6ccccc6)c5)cc43)sc2C(=O)N1
InChIKey: FYSONCGCYHZETE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 471.59, ALogP 4.65, HBA 7, HBD 1, PSA 72.28, QED 0.47
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5cnn(Cc6cccnc6)c5)cc43)sc2C(=O)N1
InChIKey: CUMZRJYMUMFVHW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 472.57, ALogP 4.04, HBA 8, HBD 1, PSA 85.17, QED 0.48
Compound (SMILES): Cc1nn(C)cc1-c1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIKey: KXOKJGLSRORVTQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 409.52, ALogP 3.45, HBA 7, HBD 1, PSA 72.28, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2[nH]ncc2c1
InChIKey: HZKJOEBOIMSMJP-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 291.35, ALogP 3.43, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): O=C(On1nnc2ccccc21)c1ccc2[nH]ccc2c1
InChIKey: YPFWNRLSYPAVJB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Binding affinity to SARS-CoV-1 MPro assessed as inhibition constant
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 278.27, ALogP 2.18, HBA 5, HBD 1, PSA 72.8, QED 0.57
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cc5c(cc4F)OCC(=O)N5)CC3)cccc2n1
InChIKey: WIGOHQYSKWOHPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 420.49, ALogP 3.38, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4F)NC(=O)CO5)CC3)cccc2n1
InChIKey: MEAAOFZWWUBRSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 420.49, ALogP 3.38, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)[C@@H](C)C3)cccc2n1
InChIKey: DZBLKVHBOHYUNY-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 416.53, ALogP 3.63, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)[C@H](C)C3)cccc2n1
InChIKey: DZBLKVHBOHYUNY-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 416.53, ALogP 3.63, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: GYILVHHTCYNIOS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.49, ALogP 3.38, HBA 4, HBD 2, PSA 103.78, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1C(=O)O
InChIKey: FHGXQWVKVRXZHN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.52, ALogP 3.69, HBA 4, HBD 2, PSA 103.78, QED 0.62
Compound (SMILES): CCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1
InChIKey: HZNSVSMNJYPZPC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.57, ALogP 3.57, HBA 6, HBD 0, PSA 83.99, QED 0.57
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OCC3CC3)CC2)c(F)c1
InChIKey: WBYYGBHFXXFGOM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.55, ALogP 3.18, HBA 6, HBD 0, PSA 83.99, QED 0.57
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3SC(C)C)CC2)c(F)c1
InChIKey: ZQJMACBNYQHHJD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.61, ALogP 3.89, HBA 6, HBD 0, PSA 74.76, QED 0.46
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccccc3)CC2)c(F)c1
InChIKey: XTGPPTZESDKRAX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.56, ALogP 4.06, HBA 5, HBD 0, PSA 74.76, QED 0.52
Compound (SMILES): COc1ccccc1-c1ccc(Oc2cncc3sc(-c4nn[nH]n4)cc23)cc1
InChIKey: ATERWDADHHMHGZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by HTRF assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 401.45, ALogP 4.94, HBA 7, HBD 1, PSA 85.81, QED 0.45
Compound (SMILES): Clc1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: RJGMFPXKLFJNMT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by HTRF assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 405.87, ALogP 5.59, HBA 6, HBD 1, PSA 76.58, QED 0.42
Compound (SMILES): N#Cc1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: DHUCGZMQSPCMBF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by HTRF assay
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 396.44, ALogP 4.81, HBA 7, HBD 1, PSA 100.37, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)c1
InChIKey: UBNBGXVNHMNBMY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by HTRF assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 401.45, ALogP 4.94, HBA 7, HBD 1, PSA 85.81, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: OFLKEFYRFADJQE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by HTRF assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 401.45, ALogP 4.94, HBA 7, HBD 1, PSA 85.81, QED 0.45
Compound (SMILES): C=CC(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: ABVNRCMHGLYMGT-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex membrane
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 519.64, ALogP 5.97, HBA 5, HBD 0, PSA 36.02, QED 0.22
Compound (SMILES): O=C(Cc1ccccc1)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: GWNFCSRTGYOXOM-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex membrane
Measurement: Ki = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 583.72, ALogP 7.03, HBA 5, HBD 0, PSA 36.02, QED 0.16
Compound (SMILES): O=C(CCc1ccccc1)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: HMGVPHBFARTUCU-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex membrane
Measurement: Ki = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 597.75, ALogP 7.42, HBA 5, HBD 0, PSA 36.02, QED 0.14
Compound (SMILES): O=C(CCCc1ccccc1)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: QQNVIMGZEUSMBJ-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 611.78, ALogP 7.81, HBA 5, HBD 0, PSA 36.02, QED 0.13
Compound (SMILES): O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: RJGAPHDYUGIZDB-NDEPHWFRSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex membrane
Measurement: Ki = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 465.59, ALogP 4.71, HBA 4, HBD 1, PSA 29.95, QED 0.47
Compound (SMILES): O[C@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: RJGAPHDYUGIZDB-MUUNZHRXSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex membrane
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 465.59, ALogP 4.71, HBA 4, HBD 1, PSA 29.95, QED 0.47
Compound (SMILES): CC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: UGEKBRAUIATXBS-PMERELPUSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex membrane
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 507.63, ALogP 5.29, HBA 5, HBD 0, PSA 36.02, QED 0.33
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5cnn(CCN)c5)cc43)sc2C(=O)N1
InChIKey: QIWLDIHYHZMMIW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 424.53, ALogP 2.56, HBA 8, HBD 2, PSA 98.3, QED 0.67
Compound (SMILES): Cc1nn(CCCN)cc1-c1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIKey: BORTYQMHWOIPRH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 452.58, ALogP 3.26, HBA 8, HBD 2, PSA 98.3, QED 0.62
Compound (SMILES): Cn1ncc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)c1N
InChIKey: ATXBTVWSADBMLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 410.5, ALogP 2.72, HBA 8, HBD 2, PSA 98.3, QED 0.67
Compound (SMILES): COC[C@@H](O)Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIKey: DDNDFDDGMCJGHM-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 469.57, ALogP 2.61, HBA 9, HBD 2, PSA 101.74, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2c(N)noc2c1
InChIKey: BGLPZSPBYFJHQQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 455.56, ALogP 4.39, HBA 6, HBD 2, PSA 87.63, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(C3CCNCC3)noc2c1
InChIKey: UEWLDVUSFNQXKA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by cRaf/mek/Erk cascade assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.47, ALogP 4.16, HBA 4, HBD 2, PSA 67.16, QED 0.72
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3C)cccc2n1
InChIKey: MSFUUIPBIBJYNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 416.53, ALogP 3.63, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1ccc2c(N3C[C@H]4C[C@@H]3CN4CCc3ccc4c(c3)NC(=O)CO4)cccc2n1
InChIKey: QQZCBFBISXKVSQ-RTBURBONSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.51, ALogP 3.38, HBA 5, HBD 1, PSA 57.7, QED 0.71
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)ccc(F)c2n1
InChIKey: CTUZKIUJWYPNFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 420.49, ALogP 3.38, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)ccc(Cl)c2n1
InChIKey: FRFBWAJTOSLKJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 436.94, ALogP 3.89, HBA 5, HBD 1, PSA 57.7, QED 0.67
Compound (SMILES): N#Cc1cccc(N2CCN(CCCCN3CCn4c(cc5ccccc54)C3=O)CC2)c1
InChIKey: MHGRSFGKSQVLIY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7OH-DPAT from dopamine D3 receptor expressed in Sf9 cells by scintillation spectrometry
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 427.55, ALogP 3.57, HBA 5, HBD 0, PSA 55.51, QED 0.56
Compound (SMILES): O=C1c2cc3ccccc3n2CCN1CCCCN1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: XLZXIDKEIKKBGP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7OH-DPAT from dopamine D3 receptor expressed in Sf9 cells by scintillation spectrometry
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 471.43, ALogP 5.01, HBA 4, HBD 0, PSA 31.72, QED 0.47
Compound (SMILES): O=C1c2cc3ccccc3n2CCN1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: DGKURWUVIVQHCD-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 471.43, ALogP 5.01, HBA 4, HBD 0, PSA 31.72, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1
InChIKey: DIJKUIXRAWOVGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 391.52, ALogP 4.07, HBA 4, HBD 1, PSA 48.72, QED 0.62
Compound (SMILES): COc1ccc(-c2csc(N/N=C3/CCCC(C)C3)n2)cc1
InChIKey: YVZXLXBAZVCFKA-RGEXLXHISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 315.44, ALogP 4.8, HBA 5, HBD 1, PSA 46.51, QED 0.82
Compound (SMILES): CCC1CNC(=O)c2cc(-c3ccnc(N)n3)[nH]c21
InChIKey: UKWYEWZXFXMQQC-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 257.3, ALogP 1.29, HBA 4, HBD 3, PSA 96.69, QED 0.75
Compound (SMILES): CC(C)C1CNC(=O)c2cc(-c3ccnc(N)n3)[nH]c21
InChIKey: ZJHFDJUWFUBLEQ-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 271.32, ALogP 1.54, HBA 4, HBD 3, PSA 96.69, QED 0.77
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)C(C2CCC2)CNC3=O)n1
InChIKey: RVVCPHMRJJSUNV-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 283.34, ALogP 1.68, HBA 4, HBD 3, PSA 96.69, QED 0.78
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1CCCCC1
InChIKey: GXDMNAKMJVMWKQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 423.52, ALogP 3.24, HBA 5, HBD 4, PSA 110.96, QED 0.5
Compound (SMILES): O=C(Nc1cccnc1)Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1
InChIKey: RAPHAQZUOBFENV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.46, ALogP 2.82, HBA 6, HBD 4, PSA 123.85, QED 0.4
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1CCOCC1
InChIKey: FQVJSQJPMQVZKV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 425.49, ALogP 2.09, HBA 6, HBD 4, PSA 120.19, QED 0.5
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: DENIPLMYQYHPPA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 333.31, ALogP 2.84, HBA 8, HBD 1, PSA 111.14, QED 0.45
Compound (SMILES): N#Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: CWRTWFWDDAJOMG-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 313.32, ALogP 2.8, HBA 7, HBD 1, PSA 91.79, QED 0.63
Compound (SMILES): c1cc(Nc2nccc(-c3cnn4ncccc34)n2)cc(-c2cocn2)c1
InChIKey: AKEMXASAMBDUOC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 355.36, ALogP 3.58, HBA 8, HBD 1, PSA 94.03, QED 0.53
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: YTOHYVGABBLAOV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 394.92, ALogP 3.71, HBA 3, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1cccc(F)c1
InChIKey: IDGKPFDIDHMPNS-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 378.47, ALogP 3.2, HBA 3, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(N(C)C)ccc1C#N)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: TXVUGXYXNQGGID-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.58, ALogP 2.71, HBA 7, HBD 0, PSA 103.18, QED 0.52
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(C#N)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: SVSITUVEUCFUJX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 465.96, ALogP 3.29, HBA 6, HBD 0, PSA 99.94, QED 0.56
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3ccc4cccnc4c3)CC2)c1Cl
InChIKey: FUOMYSOASQSWCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus by scintillation spectrometry
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 430.38, ALogP 5.52, HBA 4, HBD 0, PSA 28.6, QED 0.46
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)C(CCC(F)(F)F)CNC3=O)n1
InChIKey: HOLYMSXFIGUWKL-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 325.29, ALogP 2.22, HBA 4, HBD 3, PSA 96.69, QED 0.81
Compound (SMILES): NC(=O)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: UKNGIFKYRYBARW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 331.34, ALogP 2.03, HBA 7, HBD 2, PSA 111.09, QED 0.59
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: FGPKKZFMCYCTAW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 508.95, ALogP 4.44, HBA 5, HBD 0, PSA 76.15, QED 0.5
Compound (SMILES): CC(c1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1)N(C)C
InChIKey: YMYBQATUAYDJCL-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 376.44, ALogP 3.8, HBA 6, HBD 1, PSA 72.34, QED 0.59
Compound (SMILES): CN1CCC(C#N)(c2ccccc2)CC1
InChIKey: ZLFQTZYFXYOGLS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 200.28, ALogP 2.17, HBA 2, HBD 0, PSA 27.03, QED 0.69
Compound (SMILES): C=CCN1CCC(C#N)(c2ccccc2)CC1
InChIKey: UOAOOCKNAFDOJC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 226.32, ALogP 2.73, HBA 2, HBD 0, PSA 27.03, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(-c3ccccc3)nc3c2ncn3Cc2ccccc2)cc1
InChIKey: AQQCBPZYBVKEFU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in Wistar rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 422.45, ALogP 5.19, HBA 7, HBD 1, PSA 98.77, QED 0.3
Compound (SMILES): Nc1ccc(Nc2nc(-c3ccccc3)nc3c2ncn3Cc2ccccc2)cc1
InChIKey: RVUVWWRSIWGIQQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in Wistar rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 392.47, ALogP 4.87, HBA 6, HBD 2, PSA 81.65, QED 0.42
Compound (SMILES): C=C(C)CN1CCC(C#N)(c2ccccc2)CC1
InChIKey: LUZOXVOSNJFBRE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 240.35, ALogP 3.12, HBA 2, HBD 0, PSA 27.03, QED 0.76
Compound (SMILES): N#CC1(c2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: AUBONLVMDCVPQE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 3.74, HBA 2, HBD 0, PSA 27.03, QED 0.85
Compound (SMILES): N#CC1(c2ccccc2)CCN(CCCCc2ccccc2)CC1
InChIKey: IJFBHUIFPTXRGV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.46, ALogP 4.57, HBA 2, HBD 0, PSA 27.03, QED 0.73
Compound (SMILES): COc1ccc(C(c2cc3c(cc2O)OCO3)n2ccnc2)cc1
InChIKey: SLZWZNUKPMKGCR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by liquid scintillation counting in presence of NADPH
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 324.34, ALogP 2.96, HBA 6, HBD 1, PSA 65.74, QED 0.8
Compound (SMILES): O=Cc1c(Cn2ccnc2)c2cc([N+](=O)[O-])ccc2n1Cc1ccccc1
InChIKey: QEODFJMVDIPNKP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by Lineweaver-Burke plot in presence of NADPH
Measurement: Ki = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 360.37, ALogP 3.66, HBA 6, HBD 0, PSA 82.96, QED 0.3
Compound (SMILES): Cc1nc2ccc(Cl)c(-n3ccnc3)c2cc1CCn1ccnc1
InChIKey: IYLACPJLCQDSFP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by Lineweaver-Burke plot in presence of NADPH
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 337.81, ALogP 3.82, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3cccnc3)c2c1
InChIKey: LUUDYHCKONVRQY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by Lineweaver-Burke plot in presence of NADPH
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 335.79, ALogP 5.19, HBA 4, HBD 1, PSA 47.04, QED 0.52
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3cc4ccccc4cn3)CC2)c1Cl
InChIKey: MHFKMHGOYNDZEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus by scintillation spectrometry
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 430.38, ALogP 5.52, HBA 4, HBD 0, PSA 28.6, QED 0.46
Compound (SMILES): Clc1cccc(N2CCN(CCCCCOc3cc4ccccc4cn3)CC2)c1Cl
InChIKey: KPLQQMQZQUMPCN-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 444.41, ALogP 5.91, HBA 4, HBD 0, PSA 28.6, QED 0.4
Compound (SMILES): COc1cccc2cc3n(c12)CCN(CCCCN1CCn2c(cc4ccccc42)C1=O)C3
InChIKey: GPANICKLGIVBML-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 442.56, ALogP 4.36, HBA 5, HBD 0, PSA 42.64, QED 0.42
Compound (SMILES): COc1ccc(C(=O)C2=C3OC(C)(C)[C@@H](CC=C(C)C)C[C@@]34C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C4)C2=O)cc1O
InChIKey: SSFAIITVXFSDBR-HSFDOICUSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to HAT p300 catalytic domain by isothermal titration calorimetry
Measurement: Kd = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 602.86, ALogP 9.71, HBA 5, HBD 1, PSA 72.83, QED 0.17
Compound (SMILES): Nc1ccccc1C(=O)C[C@H](N)C(=O)O
InChIKey: YGPSJZOEDVAXAB-QMMMGPOBSA-N
Target: Kynureninase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16719
Assay: Compound was evaluated for its binding affinity against kynureninase isolated from Pseudomonas fluorescence
Measurement: Ki = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 208.22, ALogP 0.25, HBA 4, HBD 3, PSA 106.41, QED 0.49
Compound (SMILES): CC1(c2nc3c(C(N)=O)cccc3[nH]2)CNC1
InChIKey: PRYWBWSMHQZWSL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 230.27, ALogP 0.52, HBA 3, HBD 3, PSA 83.8, QED 0.7
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: VSZVMUGJWVQEOS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 332.32, ALogP 2.63, HBA 7, HBD 2, PSA 105.3, QED 0.59
Compound (SMILES): CCN(CC)CCNC(=O)c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: ZJCKMANGHDJUQT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.52, ALogP 3, HBA 8, HBD 2, PSA 100.34, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cnn5nc(-c6ccc(F)cc6)ccc45)n3)cc2)CC1
InChIKey: AKAGBRZFDUGGEX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 480.55, ALogP 4.49, HBA 8, HBD 1, PSA 74.48, QED 0.4
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(N(C)C)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: LPKAMAOOCWQPKY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 479.6, ALogP 2.84, HBA 7, HBD 0, PSA 88.62, QED 0.49
Compound (SMILES): CCN(CC)C(=O)CN(c1cccc(N(C)C)c1C#N)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: RCRJCGGDCWSHES-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 474.58, ALogP 2.71, HBA 7, HBD 0, PSA 103.18, QED 0.52
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(Cl)c(N(C)C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: UOCIZKQLKVHWLY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 484.02, ALogP 3.49, HBA 6, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1C#N)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: GSDMVFSJJRFYKW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.54, ALogP 2.95, HBA 6, HBD 0, PSA 99.94, QED 0.59
Compound (SMILES): Oc1ccc(-c2nc(-c3cccnc3)c(-c3ccc(Cl)cc3)[nH]2)cc1
InChIKey: GOSRVAHFGDUDAX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by Lineweaver-Burke plot in presence of NADPH
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 347.81, ALogP 5.16, HBA 3, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): O=S(=O)(NC1CCNCC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
InChIKey: ITBGJNVZJBVPLJ-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Antagonist activity at human WNT3 expressed in human U2OS cells assessed as Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 448.49, ALogP 2.57, HBA 5, HBD 2, PSA 92.34, QED 0.73
Compound (SMILES): CNCC(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: QRRRFXRYQZQTNR-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Antagonist activity at human WNT3 expressed in human U2OS cells assessed as Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 519.57, ALogP 2.03, HBA 6, HBD 2, PSA 112.65, QED 0.58
Compound (SMILES): CN(C)CC(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: NVMIMPZDKGYUQC-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Antagonist activity at human WNT3 expressed in human U2OS cells assessed as Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 533.59, ALogP 2.37, HBA 6, HBD 1, PSA 103.86, QED 0.59
Compound (SMILES): Clc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc3c(N4CCCCC4)ncnc32)cc1
InChIKey: JQNLVQKIAYWCJT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 458.78, ALogP 6.43, HBA 5, HBD 0, PSA 46.84, QED 0.35
Compound (SMILES): Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCCCC4)ncnc32)cc1
InChIKey: FUJXLLMAGNFIBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 424.34, ALogP 5.78, HBA 5, HBD 0, PSA 46.84, QED 0.42
Compound (SMILES): CN1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: KCQJZOJGRGXWCV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 439.35, ALogP 4.54, HBA 6, HBD 0, PSA 50.08, QED 0.47
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)[C@H](CCF)CNC3=O)n1
InChIKey: LCBAQTCTQXHTJG-SSDOTTSWSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 275.29, ALogP 1.24, HBA 4, HBD 3, PSA 96.69, QED 0.78
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1
InChIKey: LCBAQTCTQXHTJG-ZETCQYMHSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 275.29, ALogP 1.24, HBA 4, HBD 3, PSA 96.69, QED 0.78
Compound (SMILES): C[C@@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-ZDUSSCGKSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): CN1CCCC1(C)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: XMDBCOUWMGTQRZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 258.32, ALogP 1.6, HBA 3, HBD 2, PSA 75.01, QED 0.86
Compound (SMILES): CN1CCCC1c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: CZGUWBMWWWXIOR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 244.3, ALogP 1.43, HBA 3, HBD 2, PSA 75.01, QED 0.84
Compound (SMILES): CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCNC1
InChIKey: JSGRLNJKTKDILH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 244.3, ALogP 0.91, HBA 3, HBD 3, PSA 83.8, QED 0.73
Compound (SMILES): CC(=O)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIKey: ZZNJOZRGMRQBSR-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 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 455.44, ALogP 5.24, HBA 2, HBD 0, PSA 23.55, QED 0.63