lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(N)cc2)c2ncn(C(C)C)c2n1
InChIKey: CATARZWLWHJIHA-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.47, ALogP 2.78, HBA 8, HBD 4, PSA 113.91, QED 0.45
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3N)nc(NCC(C)(C)O)nc21
InChIKey: DCHDOYXSTZNERE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) using (YSPTSPS)2KK as substrate
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 369.47, ALogP 2.78, HBA 8, HBD 4, PSA 113.91, QED 0.47
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3N)nc(NCCC(C)(C)O)nc21
InChIKey: DDRXYGOUYIHOPA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) using (YSPTSPS)2KK as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.5, ALogP 3.17, HBA 8, HBD 4, PSA 113.91, QED 0.44
Compound (SMILES): CC(C)[C@H](Nc1nc(NCc2ccccc2N)c2ncn(C(C)C)c2n1)C(C)(C)O
InChIKey: PKDDEKWAXOEWTM-SFHVURJKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) using (YSPTSPS)2KK as substrate
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 411.55, ALogP 3.81, HBA 8, HBD 4, PSA 113.91, QED 0.42
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3O)nc(NCCC(C)(C)O)nc21
InChIKey: IXTWXNBAVMLHDT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) using (YSPTSPS)2KK as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.48, ALogP 3.3, HBA 8, HBD 4, PSA 108.12, QED 0.47
Compound (SMILES): CC(C)CNc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1
InChIKey: TVPWWXIFYWANPJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) using (YSPTSPS)2KK as substrate
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 354.46, ALogP 3.79, HBA 7, HBD 3, PSA 87.89, QED 0.6
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(O)cc3)nc(N3CCNCC3)nc21
InChIKey: ITJWFMCRZKMTFA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 367.46, ALogP 2.13, HBA 8, HBD 3, PSA 91.13, QED 0.64
Compound (SMILES): COc1ccc(CNc2nc(N3CCNCC3)nc3c2ncn3C(C)C)cc1
InChIKey: SAGRCCFEASGFDM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 381.48, ALogP 2.44, HBA 8, HBD 2, PSA 80.13, QED 0.68
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc([N+](=O)[O-])c3)ncc2O)s1
InChIKey: XGOGJKVSHQHTDQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 358.38, ALogP 3.31, HBA 9, HBD 3, PSA 126.1, QED 0.47
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIKey: OTPFZAVDWPCJLJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 376.47, ALogP 2.34, HBA 8, HBD 3, PSA 122.89, QED 0.62
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2O)s1
InChIKey: HVCCBYPTQRNASA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.47, ALogP 2.05, HBA 9, HBD 4, PSA 143.12, QED 0.52
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1
InChIKey: GAIOPWBQKZMUNO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 394.46, ALogP 2.48, HBA 8, HBD 3, PSA 122.89, QED 0.61
Compound (SMILES): CCc1nc(S(C)(=O)=O)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(F)(F)F)cc1
InChIKey: CUOKKAAJXBAYOA-JTHBVZDNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 548.63, ALogP 4.34, HBA 6, HBD 1, PSA 84.3, QED 0.45
Compound (SMILES): CCc1nc(C#N)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)C2CCc1ccc(C(F)(F)F)cc1
InChIKey: SAZBDJSIVFUWHP-SYIFMXBLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 495.55, ALogP 4.81, HBA 5, HBD 1, PSA 73.95, QED 0.51
Compound (SMILES): CCc1nc(C(N)=O)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)C2CCc1ccc(C(F)(F)F)cc1
InChIKey: MBGJCHYJWNDLDU-GWQXNCQPSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 513.56, ALogP 4.04, HBA 5, HBD 2, PSA 93.25, QED 0.48
Compound (SMILES): CCc1nc(C(=O)NC)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)C2CCc1ccc(C(F)(F)F)cc1
InChIKey: WDACYZSOYWEYKB-MQNHUJCZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 527.59, ALogP 4.3, HBA 5, HBD 2, PSA 79.26, QED 0.46
Compound (SMILES): CCc1nc(C(=O)N(C)C)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)C2CCc1ccc(C(F)(F)F)cc1
InChIKey: FTTSDWXGOYSXED-NRWPOFLRSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 541.62, ALogP 4.64, HBA 5, HBD 1, PSA 70.47, QED 0.45
Compound (SMILES): CNC(=O)[C@@H](c1ccccc1)N1CCn2c(C)nc(Cl)c2[C@@H]1CCc1ccc(C(F)(F)F)cc1
InChIKey: MRQQWLZUOSXYEW-LEWJYISDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 490.96, ALogP 5.34, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): CCCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(F)(F)F)cc1
InChIKey: REJYHJFIVUAENV-JTHBVZDNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 519.01, ALogP 5.98, HBA 4, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): CNC(=O)[C@@H](c1ccccc1)N1CCn2c(COC)nc(Cl)c2[C@@H]1CCc1ccc(C(F)(F)F)cc1
InChIKey: JNCDOGYDRGKOCL-RBBKRZOGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 520.98, ALogP 5.18, HBA 5, HBD 1, PSA 59.39, QED 0.44
Compound (SMILES): CNC(=O)[C@@H](c1ccccc1)N1CCn2c(C(C)C)nc(Cl)c2[C@@H]1CCc1ccc(C(F)(F)F)cc1
InChIKey: LXNCIVNETYQUND-FCHUYYIVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 519.01, ALogP 6.16, HBA 4, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): CNC(=O)[C@@H](c1ccccc1)N1CCn2c(C3CC3)nc(Cl)c2[C@@H]1CCc1ccc(C(F)(F)F)cc1
InChIKey: RHRCOGXSJYWCBK-FCHUYYIVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 517, ALogP 5.91, HBA 4, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CNC(=O)[C@@H](c1ccccc1)N1CCn2c(CC3CC3)nc(Cl)c2[C@@H]1CCc1ccc(C(F)(F)F)cc1
InChIKey: LPTIYNOSMVKYRM-LADGPHEKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 531.02, ALogP 5.98, HBA 4, HBD 1, PSA 50.16, QED 0.39
Compound (SMILES): CCc1ncc2n1CCN([C@@H](C(=O)NC)c1ccccc1)C2CCc1ccc(C(F)(F)F)cc1
InChIKey: LSSTXGBPYGAOAB-MQNHUJCZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 470.54, ALogP 4.94, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): N=C(NCCCCNCCCNC(=N)Nc1ccccc1)Nc1ccccc1
InChIKey: USXUJVQXSFBIBC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of T-140 binding to CXCR4 (unknown origin) expressed in dog Cf2Th cells incubated for 30 mins prior to T-140 addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 381.53, ALogP 3.02, HBA 3, HBD 7, PSA 107.85, QED 0.18
Compound (SMILES): N=C(NCCCCN(CCCNC(=N)Nc1ccccc1)C(=N)Nc1ccccc1)Nc1ccccc1
InChIKey: ASLYPGQJJKJRQX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of T-140 binding to CXCR4 (unknown origin) expressed in dog Cf2Th cells incubated for 30 mins prior to T-140 addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 499.67, ALogP 4.78, HBA 3, HBD 8, PSA 134.94, QED 0.1
Compound (SMILES): N=C(NCCCN(CCCCN(CCCNC(=N)Nc1ccccc1)C(=N)Nc1ccccc1)C(=N)Nc1ccccc1)Nc1ccccc1
InChIKey: UXUKCVPKCWDLKG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of T-140 binding to CXCR4 (unknown origin) expressed in dog Cf2Th cells incubated for 30 mins prior to T-140 addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 674.9, ALogP 6.52, HBA 4, HBD 10, PSA 174.06, QED 0.03
Compound (SMILES): N=C(NCCCCNCCCNC(=N)Nc1cccc2ccccc12)Nc1cccc2ccccc12
InChIKey: KMORODMDBUTZGM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of T-140 binding to CXCR4 (unknown origin) expressed in dog Cf2Th cells incubated for 30 mins prior to T-140 addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 481.65, ALogP 5.33, HBA 3, HBD 7, PSA 107.85, QED 0.09
Compound (SMILES): N=C(NCCCCNCCCNC(=N)Nc1ccc2ccccc2c1)Nc1ccc2ccccc2c1
InChIKey: WXOMRQWOWZSVHC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of T-140 binding to CXCR4 (unknown origin) expressed in dog Cf2Th cells incubated for 30 mins prior to T-140 addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 481.65, ALogP 5.33, HBA 3, HBD 7, PSA 107.85, QED 0.09
Compound (SMILES): N=C(NCCCCN(CCCNC(=N)Nc1cccc2ccccc12)C(=N)Nc1cccc2ccccc12)Nc1cccc2ccccc12
InChIKey: WYCIMGULZDZOEV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of T-140 binding to CXCR4 (unknown origin) expressed in dog Cf2Th cells incubated for 30 mins prior to T-140 addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 649.85, ALogP 8.24, HBA 3, HBD 8, PSA 134.94, QED 0.04
Compound (SMILES): N=C(NCCCCN(CCCNC(=N)Nc1ccc2ccccc2c1)C(=N)Nc1ccc2ccccc2c1)Nc1ccc2ccccc2c1
InChIKey: JMGNWOLSYCKVPR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of T-140 binding to CXCR4 (unknown origin) expressed in dog Cf2Th cells incubated for 30 mins prior to T-140 addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 649.85, ALogP 8.24, HBA 3, HBD 8, PSA 134.94, QED 0.04
Compound (SMILES): N=C(NCCCNCCCCNCCCNC(=N)Nc1cccc2ccccc12)Nc1cccc2ccccc12
InChIKey: HYRYDBPFIXNJEE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of T-140 binding to CXCR4 (unknown origin) expressed in dog Cf2Th cells incubated for 30 mins prior to T-140 addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 538.74, ALogP 5.31, HBA 4, HBD 8, PSA 119.88, QED 0.06
Compound (SMILES): N=C(NCCCNCCCCNCCCNC(=N)Nc1ccc2ccccc2c1)Nc1ccc2ccccc2c1
InChIKey: MNJSVXNFNCDWPB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of T-140 binding to CXCR4 (unknown origin) expressed in dog Cf2Th cells incubated for 30 mins prior to T-140 addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 538.74, ALogP 5.31, HBA 4, HBD 8, PSA 119.88, QED 0.06
Compound (SMILES): N=C(NCCCNCCCCN(CCCNC(=N)Nc1cccc2ccccc12)C(=N)Nc1cccc2ccccc12)Nc1cccc2ccccc12
InChIKey: WXEORFAZCKQUIT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of T-140 binding to CXCR4 (unknown origin) expressed in dog Cf2Th cells incubated for 30 mins prior to T-140 addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 706.94, ALogP 8.22, HBA 4, HBD 9, PSA 146.97, QED 0.03
Compound (SMILES): N=C(NCCCNCCCCN(CCCNC(=N)Nc1ccc2ccccc2c1)C(=N)Nc1ccc2ccccc2c1)Nc1ccc2ccccc2c1
InChIKey: JYWAYBDOFZXUDQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of T-140 binding to CXCR4 (unknown origin) expressed in dog Cf2Th cells incubated for 30 mins prior to T-140 addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 706.94, ALogP 8.22, HBA 4, HBD 9, PSA 146.97, QED 0.03
Compound (SMILES): N=C(NCCCN(CCCCN(CCCNC(=N)Nc1cccc2ccccc12)C(=N)Nc1cccc2ccccc12)C(=N)Nc1cccc2ccccc12)Nc1cccc2ccccc12
InChIKey: FKXXKCHODAGTCK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of T-140 binding to CXCR4 (unknown origin) expressed in dog Cf2Th cells incubated for 30 mins prior to T-140 addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 875.14, ALogP 11.13, HBA 4, HBD 10, PSA 174.06, QED 0.02
Compound (SMILES): N=C(NCCCN(CCCCN(CCCNC(=N)Nc1ccc2ccccc2c1)C(=N)Nc1ccc2ccccc2c1)C(=N)Nc1ccc2ccccc2c1)Nc1ccc2ccccc2c1
InChIKey: ZIKDTTGHXGEHOX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of T-140 binding to CXCR4 (unknown origin) expressed in dog Cf2Th cells incubated for 30 mins prior to T-140 addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 875.14, ALogP 11.13, HBA 4, HBD 10, PSA 174.06, QED 0.02
Compound (SMILES): CC1=C[C@@H]2CC(C)(C)[C@H]1/C=C\c1ccoc12
InChIKey: DLJMTCDCFXWRNP-CIUCYMIDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 214.31, ALogP 4.38, HBA 1, HBD 0, PSA 13.14, QED 0.58
Compound (SMILES): O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C(=O)N1Cc1ccccc1
InChIKey: UOKINRKWPYVMSZ-LADGPHEKSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 (unknown origin)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 423.47, ALogP 4.35, HBA 3, HBD 2, PSA 76.64, QED 0.48
Compound (SMILES): CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1
InChIKey: SVYIMXYKHRBHSG-KYYKPQATSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of wild type eXact-tagged human Eg5 motor domain (1 to 368 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in microtubule-stimulated ATPase activity preincubated for 15 mins followed by microtubule addition in the presence of ATP after 6 mins by malachite green method
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 437.62, ALogP 5.1, HBA 3, HBD 3, PSA 65.48, QED 0.58
Compound (SMILES): CS(=O)(=O)O.Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIKey: MRKSDPIHUJSKRA-HZPIKELBSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 517.07, ALogP 5.59, HBA 5, HBD 1, PSA 81.22, QED 0.31
Compound (SMILES): CCC(c1nc2ccccc2n1Cc1ccccc1)N(CCCN(C)C)C(=O)c1ccc(Br)cc1
InChIKey: VKZGMMBKGXVSPD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 533.51, ALogP 6.39, HBA 4, HBD 0, PSA 41.37, QED 0.24
Compound (SMILES): O=C(c1ccc(O)cc1)N1CCc2cc3c(cc2C1c1cccc(O)c1)OCO3
InChIKey: PCBZBQMQQZLGAX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant Eg5 ATPase activity expressed in Escherichia coli after 30 mins by malachite green-based spectrophotometric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 389.41, ALogP 3.61, HBA 5, HBD 2, PSA 79.23, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)N2CCc3cc4c(cc3C2c2cccc(O)c2)OCO4)cc1
InChIKey: GGKBIUUJJSLGHA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant Eg5 ATPase activity expressed in Escherichia coli after 30 mins by malachite green-based spectrophotometric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 387.44, ALogP 4.22, HBA 4, HBD 1, PSA 59, QED 0.72
Compound (SMILES): CON(C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCN)c1ccccc1
InChIKey: LLXISKGBWFTGEI-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 420.49, ALogP 3.88, HBA 5, HBD 1, PSA 71.16, QED 0.72
Compound (SMILES): NCCC(=O)N1CCc2cc3c(cc2C1c1cccc(O)c1)OCO3
InChIKey: AYCYABKGOUZYOC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant Eg5 ATPase activity expressed in Escherichia coli after 30 mins by malachite green-based spectrophotometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.38, ALogP 1.94, HBA 5, HBD 2, PSA 85.02, QED 0.89
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O
InChIKey: GVLVLKCIPHQAFA-MLKOBGDHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at NK3R (unknown origin) transfected in CHO cells assessed as calcium influx at 10 mM
Measurement: EC50 = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1228.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(N)=O
InChIKey: GUHKLCZSDWBQAA-BLDAPKAQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at NK3R (unknown origin) transfected in CHO cells assessed as calcium influx at 10 mM
Measurement: EC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 1292.44
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(N)=O
InChIKey: LEDWNHYVZKDSFC-BLDAPKAQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at NK3R (unknown origin) transfected in CHO cells assessed as calcium influx at 10 mM
Measurement: EC50 = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 1276.44
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(N)=O
InChIKey: NYXNXUIHCVDPPH-MFFBADCGSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at NK3R (unknown origin) transfected in CHO cells assessed as calcium influx at 10 mM
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1206.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(N)=O
InChIKey: FWHDSSJBOVUVRV-BLDAPKAQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at NK3R (unknown origin) transfected in CHO cells assessed as calcium influx at 10 mM
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1248.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(N)=O
InChIKey: YZNKVBOJVHUHAI-BQBSFLCNSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at NK3R (unknown origin) transfected in CHO cells assessed as calcium influx at 10 mM
Measurement: EC50 = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 1280.47
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIKey: ZUZQTKJXIWLYMU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human blood assessed as TxB2 level after 1 hr by enzyme immunoassay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 362.45, ALogP 4.01, HBA 4, HBD 1, PSA 62.82, QED 0.71
Compound (SMILES): CSc1nc(-c2ccc(Cl)cc2)c(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIKey: AZQDMWIESRGIRB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human blood assessed as TxB2 level after 1 hr by enzyme immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.91, ALogP 4.52, HBA 4, HBD 1, PSA 62.82, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c(S(C)(=O)=O)nc2-c2ccccc2)cc1
InChIKey: AMPDYFMIFKVPDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human blood assessed as TxB2 level after 1 hr by enzyme immunoassay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 376.46, ALogP 2.55, HBA 5, HBD 1, PSA 96.96, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c(S(C)(=O)=O)nc2-c2ccc(F)cc2)cc1
InChIKey: WLEMOPWVEYNARP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human blood assessed as TxB2 level after 1 hr by enzyme immunoassay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 394.45, ALogP 2.69, HBA 5, HBD 1, PSA 96.96, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c(S(C)(=O)=O)nc2-c2ccc(Cl)cc2)cc1
InChIKey: LJDAHEPYRINDLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human blood assessed as TxB2 level after 1 hr by enzyme immunoassay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 410.9, ALogP 3.2, HBA 5, HBD 1, PSA 96.96, QED 0.71
Compound (SMILES): CCSc1nc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIKey: HJXGHQHNLMGAEH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human blood assessed as TxB2 level after 1 hr by enzyme immunoassay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 358.49, ALogP 4.26, HBA 4, HBD 1, PSA 62.82, QED 0.69
Compound (SMILES): CCSc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIKey: ZQRNLKDRXSNLKR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human blood assessed as TxB2 level after 1 hr by enzyme immunoassay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 376.48, ALogP 4.4, HBA 4, HBD 1, PSA 62.82, QED 0.67
Compound (SMILES): CCSc1nc(-c2ccc(Cl)cc2)c(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIKey: PXJLUIRGUUDPMI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human blood assessed as TxB2 level after 1 hr by enzyme immunoassay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 392.93, ALogP 4.91, HBA 4, HBD 1, PSA 62.82, QED 0.63
Compound (SMILES): CCS(=O)(=O)c1nc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIKey: PPIGJGJEMYVMQS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human blood assessed as TxB2 level after 1 hr by enzyme immunoassay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 390.49, ALogP 2.94, HBA 5, HBD 1, PSA 96.96, QED 0.72
Compound (SMILES): CCS(=O)(=O)c1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIKey: SYAQGJMIDFJIMM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human blood assessed as TxB2 level after 1 hr by enzyme immunoassay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 408.48, ALogP 3.08, HBA 5, HBD 1, PSA 96.96, QED 0.7
Compound (SMILES): CCS(=O)(=O)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIKey: MWMUWFYVVDLFNG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human blood assessed as TxB2 level after 1 hr by enzyme immunoassay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 424.93, ALogP 3.59, HBA 5, HBD 1, PSA 96.96, QED 0.67
Compound (SMILES): CSc1nc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIKey: DGVMYPWWHNIECE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human blood assessed as TxB2 level after 1 hr by enzyme immunoassay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 344.46, ALogP 3.87, HBA 4, HBD 1, PSA 62.82, QED 0.73
Compound (SMILES): FC(F)(F)c1cc(COC[C@]2(c3ccccc3)CCCN(Cc3ccccc3)CC2)cc(C(F)(F)F)c1
InChIKey: PURFDWJJUPRHOS-MHZLTWQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 521.55, ALogP 7.86, HBA 2, HBD 0, PSA 12.47, QED 0.29
Compound (SMILES): FC(F)(F)c1cc(COC[C@@]2(c3ccccc3)CCCN(Cc3ccccc3)CC2)cc(C(F)(F)F)c1
InChIKey: PURFDWJJUPRHOS-HHHXNRCGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 521.55, ALogP 7.86, HBA 2, HBD 0, PSA 12.47, QED 0.29
Compound (SMILES): FC(F)(F)c1cc(COC[C@]2(c3ccccc3)CCCCNC2)cc(C(F)(F)F)c1
InChIKey: GDUGRYUTQQIHKS-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 431.42, ALogP 5.95, HBA 2, HBD 1, PSA 21.26, QED 0.59
Compound (SMILES): FC(F)(F)c1cc(COC[C@@]2(c3ccccc3)CCCCNC2)cc(C(F)(F)F)c1
InChIKey: GDUGRYUTQQIHKS-HXUWFJFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 431.42, ALogP 5.95, HBA 2, HBD 1, PSA 21.26, QED 0.59
Compound (SMILES): CN1CCCC[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIKey: FVMGZIMTEZPJGA-NRFANRHFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 445.45, ALogP 6.29, HBA 2, HBD 0, PSA 12.47, QED 0.5
Compound (SMILES): CN1CCCC[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIKey: FVMGZIMTEZPJGA-OAQYLSRUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 445.45, ALogP 6.29, HBA 2, HBD 0, PSA 12.47, QED 0.5
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCCNCCC2)cc(C(F)(F)F)c1
InChIKey: JEXOUFPHBGFBFW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 445.45, ALogP 6.34, HBA 2, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCCCNCC2)cc(C(F)(F)F)c1
InChIKey: SWRYEUIYPAAURZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 445.45, ALogP 6.34, HBA 2, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: ATXQWPMHZYZGBC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.51, ALogP 7.21, HBA 3, HBD 0, PSA 38.77, QED 0.39
Compound (SMILES): O=C1CC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CCN1
InChIKey: HBDJTAXFKXXUNZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 431.38, ALogP 5.09, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): CCNC(=O)Nc1nc2ccc(Oc3cccc(OC)c3)cc2[nH]1
InChIKey: KNOISUTXMAXTBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 182.5 nM (pChEMBL 6.739999771118164)
Descriptors: MW 326.36, ALogP 3.51, HBA 4, HBD 3, PSA 88.27, QED 0.67
Compound (SMILES): CCNC(=O)Nc1nc2ccc(C(=O)N3CCN(C)CC3)cc2[nH]1
InChIKey: WVIWUHLVLQIFEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.39, ALogP 1.09, HBA 4, HBD 3, PSA 93.36, QED 0.79
Compound (SMILES): CCNC(=O)Nc1nc2ccc(C(=O)Nc3ccncc3)cc2[nH]1
InChIKey: RWDWSDNQLQMIMI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.34, ALogP 2.35, HBA 4, HBD 4, PSA 111.8, QED 0.59
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccccc3OC)cc2o1
InChIKey: WYBDDQURONPBMN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 6.12 nM (pChEMBL 8.210000038146973)
Descriptors: MW 311.34, ALogP 3.64, HBA 4, HBD 2, PSA 76.39, QED 0.77
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccccc3OC)cc2s1
InChIKey: LGPZTQXZPZVKSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 327.41, ALogP 4.11, HBA 4, HBD 2, PSA 63.25, QED 0.76
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccccc3OCC)cc2s1
InChIKey: WIVSFJKYGWJWQH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 341.44, ALogP 4.5, HBA 4, HBD 2, PSA 63.25, QED 0.72
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccccc3OC(F)(F)F)cc2s1
InChIKey: NQLHPWDACYJCCN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 381.38, ALogP 5, HBA 4, HBD 2, PSA 63.25, QED 0.67
Compound (SMILES): CCCOc1ccccc1-c1ccc2nc(NC(=O)NCC)sc2c1
InChIKey: CLWVQLOCWRTTEC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 355.46, ALogP 4.89, HBA 4, HBD 2, PSA 63.25, QED 0.66
Compound (SMILES): CCNC(=O)Nc1nc2cc(OC)c(-c3ccccc3OC)cc2s1
InChIKey: VOEIBPDLKTUCNA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 357.44, ALogP 4.12, HBA 5, HBD 2, PSA 72.48, QED 0.72
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccccc3OC)nc2s1
InChIKey: ZHTHDLSBMQXTFG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 328.4, ALogP 3.51, HBA 5, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccccc3)cc2s1
InChIKey: DVZXCQZMVTXIBQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 297.38, ALogP 4.1, HBA 3, HBD 2, PSA 54.02, QED 0.76
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccncc3)cc2s1
InChIKey: JEFLIOUUYGTZOU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 298.37, ALogP 3.5, HBA 4, HBD 2, PSA 66.91, QED 0.78
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccc(OC)cc3)cc2s1
InChIKey: YXFSUXNLIRZTOP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 327.41, ALogP 4.11, HBA 4, HBD 2, PSA 63.25, QED 0.76
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccc(N)cc3OC)cc2s1
InChIKey: XDGXRHXJQURQOE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 342.42, ALogP 3.7, HBA 5, HBD 3, PSA 89.27, QED 0.63
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccc(OC)cc3OC)cc2s1
InChIKey: CDHFVLPTCLJWSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 357.44, ALogP 4.12, HBA 5, HBD 2, PSA 72.48, QED 0.72
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccncc3OC)cc2s1
InChIKey: GSWKIUPSAIYBOM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 328.4, ALogP 3.51, HBA 5, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): COc1ccccc1-c1ccc2nc(NC(=O)NCCN3CCOCC3)sc2c1
InChIKey: JNBMUQXSTNCIGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 412.52, ALogP 3.43, HBA 6, HBD 2, PSA 75.72, QED 0.65
Compound (SMILES): COc1ccccc1-c1ccc2nc(NC(=O)NCCO)sc2c1
InChIKey: LAAHHHDILCOULN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 343.41, ALogP 3.09, HBA 5, HBD 3, PSA 83.48, QED 0.66
Compound (SMILES): COc1ccccc1-c1ccc2nc(NC(=O)NCCCO)sc2c1
InChIKey: GVRAUEHOCQAFTM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 357.44, ALogP 3.48, HBA 5, HBD 3, PSA 83.48, QED 0.59
Compound (SMILES): COc1ccccc1-c1ccc2nc(NC(=O)NCCN3CCN(C)CC3)sc2c1
InChIKey: AIZRLMRCMYABCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 425.56, ALogP 3.34, HBA 6, HBD 2, PSA 69.73, QED 0.63
Compound (SMILES): CCOc1ccccc1-c1ccc2nc(NC(=O)NCCN3CCOCC3)sc2c1
InChIKey: UQOUNTDYGDQQOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 426.54, ALogP 3.82, HBA 6, HBD 2, PSA 75.72, QED 0.6
Compound (SMILES): CCOc1ccccc1-c1ccc2nc(NC(=O)NCCO)sc2c1
InChIKey: WFIDVFYVUZUUSK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 357.44, ALogP 3.48, HBA 5, HBD 3, PSA 83.48, QED 0.63
Compound (SMILES): CCOc1ccccc1-c1ccc2nc(NC(=O)NCCCO)sc2c1
InChIKey: FSILAVJWZRLDRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 371.46, ALogP 3.87, HBA 5, HBD 3, PSA 83.48, QED 0.55
Compound (SMILES): CCOc1ccccc1-c1ccc2nc(NC(=O)NCCN3CCNCC3)sc2c1
InChIKey: DZDUTNLSSQXEMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 425.56, ALogP 3.39, HBA 6, HBD 3, PSA 78.52, QED 0.54
Compound (SMILES): CCc1ccccc1-c1ccc2nc(NC(=O)NCCN3CCOCC3)sc2c1
InChIKey: ONIXTHIEXURSCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 410.54, ALogP 3.98, HBA 5, HBD 2, PSA 66.49, QED 0.65
Compound (SMILES): CCc1ccccc1-c1ccc2nc(NC(=O)NCCN(C)C)sc2c1
InChIKey: HZTRFYKKMCHMIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 368.51, ALogP 4.21, HBA 4, HBD 2, PSA 57.26, QED 0.69
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccc(C)cc3)cc2[nH]1
InChIKey: LRWGDGJWCNOWRD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 698.6 nM (pChEMBL 6.159999847412109)
Descriptors: MW 294.36, ALogP 3.68, HBA 2, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3cccc(F)c3)cc2[nH]1
InChIKey: YATWRTAEMOCGKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 298.32, ALogP 3.51, HBA 2, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3cccc(C)c3)cc2[nH]1
InChIKey: BFLAURIABQMQNH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 139.4 nM (pChEMBL 6.860000133514404)
Descriptors: MW 294.36, ALogP 3.68, HBA 2, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3cccc(C#N)c3)cc2[nH]1
InChIKey: VTXUUBIBZWIWAY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 953.1 nM (pChEMBL 6.019999980926514)
Descriptors: MW 305.34, ALogP 3.24, HBA 3, HBD 3, PSA 93.6, QED 0.69
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccccc3C)cc2[nH]1
InChIKey: YRXZWJQXXQEVCT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 294.36, ALogP 3.68, HBA 2, HBD 3, PSA 69.81, QED 0.69