lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(C(O)c2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: FVEIZTKTUZVAFD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 437.58, ALogP 5.04, HBA 5, HBD 1, PSA 67.59, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(O)cc1)n2CCC(C)C
InChIKey: KWGUVZUNTGXISE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.53, ALogP 4.86, HBA 4, HBD 1, PSA 58.36, QED 0.59
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC)cc1)n2CCC(C)C
InChIKey: STNBWYDUCPIMGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 407.56, ALogP 5.16, HBA 4, HBD 0, PSA 47.36, QED 0.49
Compound (SMILES): C[C@@H](c1nc(-c2ccc(OC(F)(F)F)cc2)no1)[C@H](N)Cc1cc(F)ccc1F
InChIKey: JTABHRJTJJEDDB-QLJPJBMISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 413.35, ALogP 4.59, HBA 5, HBD 1, PSA 74.17, QED 0.6
Compound (SMILES): C[C@H](c1nc(-c2ccc(Cl)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: BRSDJILBDVYHOV-FWDPORAESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 387.24, ALogP 3.04, HBA 5, HBD 1, PSA 85.25, QED 0.87
Compound (SMILES): C[C@@H](c1nc(-c2ccc(Cl)cc2Cl)no1)[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: DWQWDMKZORYMTF-VPTHRUTESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 416.23, ALogP 5.13, HBA 4, HBD 1, PSA 64.94, QED 0.59
Compound (SMILES): C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: IAGPOWLWJPTTOM-BHDSKKPTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 430.89, ALogP 1.79, HBA 7, HBD 1, PSA 119.39, QED 0.77
Compound (SMILES): C[C@@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: OTZXRISPQCJEIY-VVVCHXIZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 459.88, ALogP 3.88, HBA 6, HBD 1, PSA 99.08, QED 0.56
Compound (SMILES): CN(CC(=O)N(C)[C@@H](CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: ZAFTWOVROZMXTK-NRFANRHFSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity to human urotensin-2 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.38, ALogP 4.73, HBA 3, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): CN(CC(=O)N(C)[C@H](CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: ZAFTWOVROZMXTK-OAQYLSRUSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity to human urotensin-2 receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.38, ALogP 4.73, HBA 3, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): CN(CC(=O)N(C)C(CN1CCCC1)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: FCGNBJORLIKCKE-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity to human urotensin-2 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 496.48, ALogP 6.39, HBA 3, HBD 0, PSA 26.79, QED 0.36
Compound (SMILES): NC[C@@H]1C[C@H]1C(=O)O
InChIKey: QUFMERRXRMSAPZ-IUYQGCFVSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at human GABAc Rho1 receptor expressed in Xenopus oocytes assessed as whole cell current production by two electrode voltage clamp method
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 115.13, ALogP -0.33, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): NC[C@H]1C[C@@H]1C(=O)O
InChIKey: QUFMERRXRMSAPZ-DMTCNVIQSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at human GABAc Rho1 receptor expressed in Xenopus oocytes assessed as whole cell current production by two electrode voltage clamp method
Measurement: EC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 115.13, ALogP -0.33, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): CCOCn1cc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)NC2)c2ccccc21
InChIKey: QEIHPMKEVRZNEO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 422.48, ALogP 3.7, HBA 6, HBD 1, PSA 70.95, QED 0.6
Compound (SMILES): COc1cc(C2=C(c3cn(COC(C)C)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: CPWSAJBBZKPYRF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 436.51, ALogP 4.09, HBA 6, HBD 1, PSA 70.95, QED 0.58
Compound (SMILES): COc1cc(C2=C(c3cn(COC(C)(C)C)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: ZFKGDYZACMFEDS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 450.54, ALogP 4.48, HBA 6, HBD 1, PSA 70.95, QED 0.57
Compound (SMILES): COc1cc(C2=C(c3cn(COc4ccccc4)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: GCWMGQFAGIVZCJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 470.53, ALogP 4.74, HBA 6, HBD 1, PSA 70.95, QED 0.4
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cc(F)cc(F)c1
InChIKey: DFVFNTKDLMDYTJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 440.45, ALogP 3.05, HBA 7, HBD 3, PSA 105.4, QED 0.52
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cc(F)cc(F)c1F
InChIKey: CZLBFVYBAQAGMN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 458.44, ALogP 3.19, HBA 7, HBD 3, PSA 105.4, QED 0.47
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1c(F)cc(F)cc1F
InChIKey: REUWMZJCJWNNNQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 458.44, ALogP 3.19, HBA 7, HBD 3, PSA 105.4, QED 0.5
Compound (SMILES): Cl.NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1c(F)cc(F)cc1F
InChIKey: GXJUDTONURAXKL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 458.44, ALogP 3.19, HBA 7, HBD 3, PSA 105.4, QED 0.5
Compound (SMILES): C[C@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1
InChIKey: AYVHIUIIRXDSCH-VMAXQDLPSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 242.15, ALogP 3.1, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): C[C@@H]1[C@H]2CNC[C@@]12c1ccc(Cl)c(Cl)c1
InChIKey: AYVHIUIIRXDSCH-GMEUVTARSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 242.15, ALogP 3.1, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Clc1ccc([C@@]23CNC[C@@H]2[C@H]3c2ccccc2)cc1Cl
InChIKey: CWFNRUJQSBCROS-XYPHTWIQSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 304.22, ALogP 4.25, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): c1cc2c(cc1C13CNCC1C3)OCO2
InChIKey: SORAOFDLRJVDCY-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 203.24, ALogP 1.28, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): c1ccc2cc(C34CNCC3C4)ccc2c1
InChIKey: HKHCSWPSUSWGLI-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 209.29, ALogP 2.7, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): c1ccc(-c2ccc(C34CNCC3C4)cc2)cc1
InChIKey: FKKPHPHBDNQCCQ-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 235.33, ALogP 3.21, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): c1cnc2ccc(C34CNCC3C4)cc2c1
InChIKey: RJVNCNHNNCNEMX-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 210.28, ALogP 2.1, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCCC4)CC3)nc(NC3CCCCCC3)c2cc1OC
InChIKey: WYVBISCFCHREDA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 467.66, ALogP 5.24, HBA 7, HBD 1, PSA 62.75, QED 0.58
Compound (SMILES): COc1cc2nc(N3CCC(N4CCC(F)CC4)CC3)nc(NC3CCCCCC3)c2cc1OC
InChIKey: BHPCVVBZXHQNET-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 485.65, ALogP 5.18, HBA 7, HBD 1, PSA 62.75, QED 0.57
Compound (SMILES): CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@H](C)CC[C@H](OC(C)=O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1
InChIKey: ZFYHVMQCJIKTLP-LLWUNBJKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KB/VCR cells assessed as potentiation of vincristine-induced antiproliferative activity by measuring vincristine IC50 at 20 uM measured after 72 hrs by CCK8 assay (Rvb = 0.78 uM)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 516.59, ALogP 3.62, HBA 9, HBD 0, PSA 114.43, QED 0.43
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(C)C)cc1)n2CCC(C)C
InChIKey: IUWTVEUGDDMZCM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 435.61, ALogP 5.94, HBA 4, HBD 0, PSA 47.36, QED 0.4
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC3CCC3)cc1)n2CCC(C)C
InChIKey: OCQRTISEANCLQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 447.62, ALogP 6.09, HBA 4, HBD 0, PSA 47.36, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC3CCCC3)cc1)n2CCC(C)C
InChIKey: NILJSCAJHVULQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 461.65, ALogP 6.48, HBA 4, HBD 0, PSA 47.36, QED 0.35
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC3CCCCC3)cc1)n2CCC(C)C
InChIKey: VZGVIFSMXCJKCQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 475.68, ALogP 6.87, HBA 4, HBD 0, PSA 47.36, QED 0.32
Compound (SMILES): C[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)CN1CCCCC1=O
InChIKey: GDZNXYMPHWIXDM-NEPJUHHUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 310.4, ALogP -0.55, HBA 4, HBD 2, PSA 95.74, QED 0.73
Compound (SMILES): C[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)Cc1ccccc1F
InChIKey: XPWMTOHYUFNJOG-DGCLKSJQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 307.37, ALogP 0.82, HBA 3, HBD 2, PSA 75.43, QED 0.86
Compound (SMILES): N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1CC(F)(F)F)CN1CCCCC1=O
InChIKey: YMKXMDJCLXUHNZ-NWDGAFQWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 378.4, ALogP 0.39, HBA 4, HBD 2, PSA 95.74, QED 0.72
Compound (SMILES): N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1CC(F)(F)F)Cc1ccccc1F
InChIKey: OBNGNIKPSDKQJF-TZMCWYRMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 375.37, ALogP 1.76, HBA 3, HBD 2, PSA 75.43, QED 0.77
Compound (SMILES): CN(CC(=O)N(C)C(CN1CCOCC1)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: ALINQGUROWXGAJ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity to human urotensin-2 receptor
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 512.48, ALogP 5.63, HBA 4, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)C(CN1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIKey: ODYPAHVIPOBHBB-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity to human urotensin-2 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 554.47, ALogP 4.92, HBA 5, HBD 0, PSA 62.32, QED 0.42
Compound (SMILES): CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)[C@@H](CN1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIKey: ODYPAHVIPOBHBB-SANMLTNESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity to human urotensin-2 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 554.47, ALogP 4.92, HBA 5, HBD 0, PSA 62.32, QED 0.42
Compound (SMILES): C[N+](C)(C)C[C@@H](O)CC(=O)[O-]
InChIKey: PHIQHXFUZVPYII-LURJTMIESA-N
Target: Solute carrier family 22 member 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VW1
Assay: TP_TRANSPORTER: inhibition of carnitine in Xenopus laevis oocytes
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 161.2, ALogP -1.81, HBA 3, HBD 1, PSA 60.36, QED 0.49
Compound (SMILES): COc1cc(C2=C(c3cn(COCc4ccccc4)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: PRGQUWCDXPFMCG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 484.55, ALogP 4.88, HBA 6, HBD 1, PSA 70.95, QED 0.37
Compound (SMILES): COc1cc(C2=C(c3cn(CC4COC(C)(C)O4)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: CCYHKZZXNPUQDU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 478.55, ALogP 3.86, HBA 7, HBD 1, PSA 80.18, QED 0.56
Compound (SMILES): COc1cc(C2=C(c3cn(CC(O)CO)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: XEPJRQDBXHUPBR-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of human recombinant ARK5
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 438.48, ALogP 2.06, HBA 7, HBD 3, PSA 102.18, QED 0.5
Compound (SMILES): COc1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2)cc(OC)c1OC
InChIKey: DUPIINAVKMGMHG-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of human recombinant ARK5
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 378.43, ALogP 3.24, HBA 5, HBD 1, PSA 61.72, QED 0.74
Compound (SMILES): COC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: UKHFPVCOXBJPIN-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 67455.5 nM (pChEMBL 4.170000076293945)
Descriptors: MW 226.24, ALogP 2.5, HBA 3, HBD 1, PSA 54.98, QED 0.65
Compound (SMILES): c1ccc2oc(C34CNCC3C4)cc2c1
InChIKey: FRXUZFQLSGFGPV-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 199.25, ALogP 2.29, HBA 2, HBD 1, PSA 25.17, QED 0.76
Compound (SMILES): c1ccc2sc(C34CNCC3C4)cc2c1
InChIKey: LRFFANZEULSABR-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 215.32, ALogP 2.76, HBA 2, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): c1ccc2c(C34CNCC3C4)csc2c1
InChIKey: CVKIZIXEUIAXRN-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 215.32, ALogP 2.76, HBA 2, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): c1csc(C23CNCC2C3)c1
InChIKey: DMILNTFRFSJCOO-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 165.26, ALogP 1.61, HBA 2, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): c1csc([C@@]23CNC[C@@H]2C3)c1
InChIKey: DMILNTFRFSJCOO-CBAPKCEASA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 165.26, ALogP 1.61, HBA 2, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): c1csc([C@]23CNC[C@H]2C3)c1
InChIKey: DMILNTFRFSJCOO-VXNVDRBHSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 165.26, ALogP 1.61, HBA 2, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): C[C@H]1NC[C@@]2(c3cccs3)C[C@@H]12
InChIKey: BQORSRVGJSQEKY-WEDXCCLWSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 179.29, ALogP 2, HBA 2, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): C[C@@H]1NC[C@@]2(c3cccs3)C[C@@H]12
InChIKey: BQORSRVGJSQEKY-NRPADANISA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 179.29, ALogP 2, HBA 2, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): O=C1NCC2CC12c1cccs1
InChIKey: OYWJYCLEIGSRLU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 179.24, ALogP 1.14, HBA 2, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): Clc1ccc([C@@]23CNC[C@@H]2C3)s1
InChIKey: PVSAJDIADUWXDF-RCOVLWMOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 199.71, ALogP 2.26, HBA 2, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): COc1cc2nc(N3CCN(C(C)C)CC3)nc(NC3CCCCCC3)c2cc1OC
InChIKey: JQYVHNNWBJLLSC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 427.59, ALogP 4.31, HBA 7, HBD 1, PSA 62.75, QED 0.69
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(F)(F)F)cc1)n2CCC(C)C
InChIKey: KXGVTPXLSYNNLX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 461.53, ALogP 6.05, HBA 4, HBD 0, PSA 47.36, QED 0.39
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OCC(F)(F)F)cc1)n2CCC(C)C
InChIKey: ICKZPCHRKFZOMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 475.56, ALogP 6.1, HBA 4, HBD 0, PSA 47.36, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OCC3CC3)cc1)n2CCC(C)C
InChIKey: CXNZYHMSULMVGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 447.62, ALogP 5.94, HBA 4, HBD 0, PSA 47.36, QED 0.37
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(Oc3ccccc3)cc1)n2CCC(C)C
InChIKey: DMGGKBSTBHLNPI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 469.63, ALogP 6.95, HBA 4, HBD 0, PSA 47.36, QED 0.25
Compound (SMILES): NC(=O)c1cccc(-c2ccc([C@H](N)Cc3cc(F)ccc3F)cc2)c1
InChIKey: JYKFWUXBFJJDTP-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 352.38, ALogP 3.97, HBA 2, HBD 2, PSA 69.11, QED 0.73
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(C(N)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: YGAZXKNSNKIHFM-AGRHKRQWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 369.44, ALogP 2.45, HBA 3, HBD 2, PSA 89.42, QED 0.85
Compound (SMILES): O=c1cc(-c2ccccc2)c2cc(Cl)ccc2[nH]1
InChIKey: IJUHQVBVAUVMEG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 255.7, ALogP 3.85, HBA 1, HBD 1, PSA 32.86, QED 0.7
Compound (SMILES): CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)[C@H](CN1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIKey: ODYPAHVIPOBHBB-AREMUKBSSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity to human urotensin-2 receptor
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 554.47, ALogP 4.92, HBA 5, HBD 0, PSA 62.32, QED 0.42
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)Cn3c(=O)cnc4cc(C)c(C)cc43)cc2)c1
InChIKey: DWAGGUQJLSNEEU-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity to human urotensin-2 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 567.69, ALogP 3.57, HBA 7, HBD 1, PSA 96.77, QED 0.35
Compound (SMILES): COCCN(CC(=O)N(C)C(CN1CCCC1)c1ccc(-c2ccc(C(N)=O)cc2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: GWRZMVNMDPUMHU-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity to human urotensin-2 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 583.56, ALogP 5.51, HBA 5, HBD 1, PSA 79.11, QED 0.3
Compound (SMILES): CN(C(=O)CN(CC#N)c1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(-c2cccc(C(N)=O)c2)cc1
InChIKey: WOLXSMOIVRMEIL-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity to human urotensin-2 receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 564.52, ALogP 5.38, HBA 5, HBD 1, PSA 93.67, QED 0.33
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)Cn3c(=O)cnc4cc(Cl)c(Cl)cc43)cc2)c1
InChIKey: VVSAPIDRRVMKFJ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity to human urotensin-2 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 608.53, ALogP 4.26, HBA 7, HBD 1, PSA 96.77, QED 0.32
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)CN3C(=O)COc4cc(C)c(C)cc43)cc2)cc1
InChIKey: BEKQKLIWZQJREN-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity to human urotensin-2 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 570.69, ALogP 4.19, HBA 6, HBD 1, PSA 91.42, QED 0.44
Compound (SMILES): NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO
InChIKey: CFMYXEVWODSLAX-QOZOJKKESA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of Na+ influx in chinese hamster ovary cells expressing rat brain sodium channel type IIA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 319.27, ALogP -5.52, HBA 11, HBD 8, PSA 190.25, QED 0.23
Compound (SMILES): COc1ccc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2)cc1
InChIKey: XIOUIJRUBUIKSA-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of human recombinant ARK5
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 304.35, ALogP 3.22, HBA 2, HBD 2, PSA 54.12, QED 0.78
Compound (SMILES): COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2)cc1
InChIKey: OFLIHYXEJVKHNC-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of human recombinant ARK5
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 318.38, ALogP 3.23, HBA 3, HBD 1, PSA 43.26, QED 0.81
Compound (SMILES): COCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(OCc4ccccc4)cc3c12
InChIKey: RLFKILXOLJVUNF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to GABAA alpha-1-beta-2-gamma-2 receptor
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 404.47, ALogP 5.01, HBA 5, HBD 1, PSA 73.44, QED 0.44
Compound (SMILES): CCOc1cc2c(cn1)[nH]c1ccccc12
InChIKey: FNNPSIGQQWCKKB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for GABA-A alpha-2-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 212.25, ALogP 3.11, HBA 2, HBD 1, PSA 37.91, QED 0.71
Compound (SMILES): CCOC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: KOVRZNUMIKACTB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 240.26, ALogP 2.89, HBA 3, HBD 1, PSA 54.98, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: FVFFDKKTXYVCCW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.68
Compound (SMILES): CCCOc1cc2c(cn1)[nH]c1ccccc12
InChIKey: LPAODQAWVMEXKR-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 226.28, ALogP 3.5, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): O=c1c2c[nH]c3ccccc3c-2nn1-c1ccc(Cl)cc1
InChIKey: CQINXWYVIOMBEI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 1061 nM (pChEMBL 5.96999979019165)
Descriptors: MW 295.73, ALogP 3.47, HBA 3, HBD 1, PSA 50.68, QED 0.58
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2C3)s1
InChIKey: PVSAJDIADUWXDF-HZGVNTEJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 199.71, ALogP 2.26, HBA 2, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): Brc1ccc(C23CNCC2C3)s1
InChIKey: LSOGATNRWAQFDS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 244.16, ALogP 2.37, HBA 2, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Clc1cc(Cl)c(C23CNCC2C3)s1
InChIKey: CSGVNYGGRSSQOB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 234.15, ALogP 2.92, HBA 2, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): Cc1csc(C23CNCC2C3)c1
InChIKey: ZMLGMGRMDXTQCV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 179.29, ALogP 1.92, HBA 2, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): FC(F)(F)c1ccc(C23CNCC2C3)s1
InChIKey: CRMGHEJTXVVOGH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 233.26, ALogP 2.63, HBA 2, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): Brc1ccc([C@@]23CNC[C@@H]2C3)s1
InChIKey: LSOGATNRWAQFDS-RCOVLWMOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 244.16, ALogP 2.37, HBA 2, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): c1cc([C@@]23CNC[C@@H]2C3)cs1
InChIKey: PGFKJKVDCBANAD-DTWKUNHWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 165.26, ALogP 1.61, HBA 2, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): c1cc2c(cc1[C@@]13CNC[C@@H]1C3)CCO2
InChIKey: YFLOOUXSBOBGEV-WCQYABFASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 201.27, ALogP 1.48, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): c1cc2c(cc1[C@@]13CNC[C@@H]1C3)CCC2
InChIKey: JZZRHFYNTMGOKH-UONOGXRCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 199.3, ALogP 2.04, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): Fc1ccc([C@]23CNC[C@H]2C3)s1
InChIKey: RVRPCMWCFJXWDX-HZGVNTEJSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 183.25, ALogP 1.75, HBA 2, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): COc1cc2nc(NC3CCCC3)nc(NC3CCCCCC3)c2cc1OC
InChIKey: HZBKRPBMAVNOCZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 384.52, ALogP 5.14, HBA 6, HBD 2, PSA 68.3, QED 0.67
Compound (SMILES): FC(F)(F)C(F)(F)c1nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1
InChIKey: CMUMRMJYVCLJBN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)LHRH from rat recombinant GnRH receptor
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 512.51, ALogP 4.96, HBA 5, HBD 3, PSA 75.97, QED 0.25
Compound (SMILES): S=c1[nH]c2cccc(OCCN3CCN(c4cccc5[nH]c(-c6ccccc6)nc45)CC3)c2[nH]1
InChIKey: MRENNVBAIZWPKU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 470.6, ALogP 4.97, HBA 5, HBD 3, PSA 75.97, QED 0.31
Compound (SMILES): CCNC(=O)c1ccc2c(c1)nc(Cc1ccc(OCC)cc1)n2CC1CC1
InChIKey: IKMYJSYOOYHKEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 377.49, ALogP 4.19, HBA 4, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(N)=O)ccc3n2CC2CC2)cc1
InChIKey: SWTIHSWTLDQWNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 349.43, ALogP 3.53, HBA 4, HBD 1, PSA 70.14, QED 0.71
Compound (SMILES): CCCN(C)C(=O)c1ccc2c(c1)nc(Cc1ccc(OCC)cc1)n2CC1CC1
InChIKey: UZTVZGCDXDFBLL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 405.54, ALogP 4.92, HBA 4, HBD 0, PSA 47.36, QED 0.51
Compound (SMILES): CCCN(CCC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OCC)cc1)n2CC1CC1
InChIKey: UHBSARAUJNXBCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 433.6, ALogP 5.7, HBA 4, HBD 0, PSA 47.36, QED 0.39
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N4CCCC4)ccc3n2CC2CC2)cc1
InChIKey: LAGLSJWXLIXNEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 403.53, ALogP 4.67, HBA 4, HBD 0, PSA 47.36, QED 0.58
Compound (SMILES): COc1cccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)CN3C(=O)COc4cc(Cl)c(Cl)cc43)cc2)c1
InChIKey: XFWGEKHPBVFSFW-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity to human urotensin-2 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 584.5, ALogP 4.93, HBA 6, HBD 0, PSA 71.55, QED 0.37
Compound (SMILES): COc1ccc(-n2nc3c4ccccc4[nH]cc-3c2=O)cc1
InChIKey: KSKRJZMRHSNRBX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to GABAA alpha-1-beta-2-gamma-2 receptor
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 291.31, ALogP 2.83, HBA 4, HBD 1, PSA 59.91, QED 0.62
Compound (SMILES): CCOC(=O)C1=NCN2c3ccc(CC)cc3C(=O)N(C)CC12
InChIKey: RYODDIOYGKHDCF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to GABAA alpha-1-beta-2-gamma-2 receptor
Measurement: Kd = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 315.37, ALogP 1.48, HBA 5, HBD 0, PSA 62.21, QED 0.79
Compound (SMILES): O=C(NC(=O)c1ccccc1Cl)Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
InChIKey: GCHJLHIBGBKBIA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 435.69, ALogP 6.4, HBA 3, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): Clc1ccc(Oc2ccc(Nc3nc(-c4ccccc4)cs3)cc2Cl)cc1
InChIKey: YHSZKVJPJSGNRX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.33, ALogP 7.65, HBA 4, HBD 1, PSA 34.15, QED 0.36
Compound (SMILES): O=C(Nc1nnn[nH]1)c1ccc(CN(c2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)c2nc(-c3ccccc3)cs2)cc1
InChIKey: RFUJVVZCTSUHLM-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 614.52, ALogP 8.01, HBA 8, HBD 2, PSA 108.92, QED 0.17
Compound (SMILES): CC(C)(C)[C@H]1CC[C@@]2(CCN(c3ccc(OC(F)(F)F)cc3)C(=O)N2Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)CC1
InChIKey: FVDONABKZHMTCY-BFZJZIARSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 585.63, ALogP 6.16, HBA 6, HBD 2, PSA 116.34, QED 0.36
Compound (SMILES): Cc1ccc2[nH]c(N(Cc3ccc(C(=O)Nc4nnn[nH]4)cc3)c3ccc(Oc4ccc(Cl)cc4)c(Cl)c3)nc2c1
InChIKey: AJDHVQNHDFFNGF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 585.46, ALogP 7.07, HBA 7, HBD 3, PSA 124.71, QED 0.17
Compound (SMILES): Cc1ccc2[nH]c(N(Cc3ccc(C(=O)Nc4nnn[nH]4)cc3)[C@H]3CC[C@H](C(C)(C)C)CC3)nc2c1
InChIKey: SSNQSYVBMRUEPL-MEMLXQNLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 486.62, ALogP 5.25, HBA 6, HBD 3, PSA 115.48, QED 0.34
Compound (SMILES): Fc1ccc2sc([C@]34CNC[C@H]3C4)cc2c1
InChIKey: CFWHOTMOLFXUOB-NOZJJQNGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 233.31, ALogP 2.9, HBA 2, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Clc1ccc(C23CNCC2C3)s1
InChIKey: PVSAJDIADUWXDF-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 199.71, ALogP 2.26, HBA 2, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): Cc1ccc(C23CNCC2C3)cc1
InChIKey: OFYVIGTWSQPCLF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 173.26, ALogP 1.86, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): COc1cc2nc(N3CCC(N(C)C4CCCC4)CC3)nc(NC3CCCCCC3)c2cc1OC
InChIKey: DGLJOEVJJUYDCB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 481.69, ALogP 5.62, HBA 7, HBD 1, PSA 62.75, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc3c(N4CCN(CCOc5cccc6[nH]c(=S)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: MFKUXMYVLLCVND-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GnRH receptor assessed as reduction in (D-Trp6)LHRH-induced myo-(1,2)-[3H]inositol production
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 484.63, ALogP 5.28, HBA 5, HBD 3, PSA 75.97, QED 0.29
Compound (SMILES): CCc1ccc(-c2nc3c(N4CCN(CCOc5cccc6nc(C(F)(F)F)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: QHVQCMAHEGNPBI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)LHRH from rat recombinant GnRH receptor
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 534.59, ALogP 5.89, HBA 5, HBD 2, PSA 73.07, QED 0.27
Compound (SMILES): CCc1ccc(-c2nc3c(N4CCN(CCOc5cccc6[nH]c(=S)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: URTUULKRXQMCJT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)LHRH from rat recombinant GnRH receptor
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 498.66, ALogP 5.53, HBA 5, HBD 3, PSA 75.97, QED 0.26
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C[C@H]2O[C@H]2[C@H]1O
InChIKey: FIOYQOMNPZZDLA-HXOWADHMSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human SAHH
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 233.23, ALogP -0.52, HBA 7, HBD 2, PSA 102.38, QED 0.64
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1C[C@H]2O[C@H]2[C@H]1O
InChIKey: YJNQJIDFTZAUSB-ZCBVHYEASA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human SAHH
Measurement: Ki = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 251.22, ALogP -0.38, HBA 7, HBD 2, PSA 102.38, QED 0.53
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N4CCCCC4)ccc3n2CC2CC2)cc1
InChIKey: PMJHXDFPKIOWGP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 417.55, ALogP 5.06, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(C)C4CCCCC4)ccc3n2CC2CC2)cc1
InChIKey: WCXIQMXHYGYQBH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 445.61, ALogP 5.84, HBA 4, HBD 0, PSA 47.36, QED 0.44
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC(F)(F)F)CC(F)(F)F)ccc3n2CC2CC2)cc1
InChIKey: NIKRJWCSBDCYRW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 513.48, ALogP 6, HBA 4, HBD 0, PSA 47.36, QED 0.33
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CC2)nc1
InChIKey: RJYQAFGYQJXSBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 406.53, ALogP 4.31, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): CC(N)P(=O)(O)C(=S)NCCc1ccccc1
InChIKey: ZSTFXZZNCHSNKB-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 272.31, ALogP 1.68, HBA 3, HBD 3, PSA 75.35, QED 0.56
Compound (SMILES): COc1ccc(CNC(=S)P(=O)(O)C(C)N)cc1
InChIKey: JAKCTKDXQLUEPS-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 288.31, ALogP 1.64, HBA 4, HBD 3, PSA 84.58, QED 0.56
Compound (SMILES): CCCC(N)P(=O)(O)C(=S)NCCc1ccccc1
InChIKey: LQIWHBSGUQTHAU-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 300.36, ALogP 2.46, HBA 3, HBD 3, PSA 75.35, QED 0.53
Compound (SMILES): CCCC(N)P(=O)(O)C(=S)NCc1ccc(OC)cc1
InChIKey: QTNMWIDJOZRVCC-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 316.36, ALogP 2.43, HBA 4, HBD 3, PSA 84.58, QED 0.53
Compound (SMILES): CC(C)CNC(=S)P(=O)(O)C(N)C(C)C
InChIKey: UIPJINICYBFDDX-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 252.32, ALogP 1.73, HBA 3, HBD 3, PSA 75.35, QED 0.51
Compound (SMILES): CCCCCCNC(=S)P(=O)(O)C(N)C(C)C
InChIKey: UNYJDMVNKAVUQP-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 280.37, ALogP 2.65, HBA 3, HBD 3, PSA 75.35, QED 0.36
Compound (SMILES): CCN1CCc2ccccc2Cc2ccc(O)cc2CC1
InChIKey: JRBGFUMWOKMSLK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human cloned dopamine D1 receptor
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 281.4, ALogP 3.4, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Oc1ccc2c(c1)CCNCCc1ccccc1C2
InChIKey: UVIMYNCSQBPMNG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human cloned dopamine D1 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 253.34, ALogP 2.67, HBA 2, HBD 2, PSA 32.26, QED 0.76