lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: KPVIXBKIJXZQJX-FCEONZPQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 507.74, ALogP 3.87, HBA 7, HBD 3, PSA 109.85, QED 0.38
Compound (SMILES): COc1ncnc(Cn2cc(C(=O)NCC(F)F)c3ncc(C)cc32)c1C
InChIKey: HAXIOICGNCICAB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.38, ALogP 2.49, HBA 6, HBD 1, PSA 81.93, QED 0.72
Compound (SMILES): Cc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(N(C)C)c3C)c2c1
InChIKey: BLNAAWXUNQHVNT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.44, ALogP 1.28, HBA 7, HBD 2, PSA 96.17, QED 0.68
Compound (SMILES): Cc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(OC(F)F)c3C)c2c1
InChIKey: HTYQZSAJLSHXHT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.38, ALogP 1.81, HBA 7, HBD 2, PSA 102.16, QED 0.64
Compound (SMILES): COc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(OC)c3C)c2c1
InChIKey: BPOMAKFXYIVWGA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.4, ALogP 0.92, HBA 8, HBD 2, PSA 111.39, QED 0.64
Compound (SMILES): COc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(N(C)C)c3C)c2c1
InChIKey: LCCDAYCGXSEETO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.44, ALogP 0.98, HBA 8, HBD 2, PSA 105.4, QED 0.63
Compound (SMILES): NCCC(NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(Cl)cc1
InChIKey: KVPYWPCXOCOBAY-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 448.01, ALogP 4.79, HBA 3, HBD 3, PSA 67.15, QED 0.37
Compound (SMILES): NCCC(NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(F)cc1
InChIKey: SBPFCSOBZCUMQN-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 431.56, ALogP 4.27, HBA 3, HBD 3, PSA 67.15, QED 0.4
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)NCCC=C(c2ccccc2)c2ccccc2)cc1
InChIKey: YRZQLUTYTYKRDR-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 427.59, ALogP 4.44, HBA 3, HBD 3, PSA 67.15, QED 0.4
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccccc1
InChIKey: ACUKXRUOCHOLBD-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 429.61, ALogP 4.56, HBA 3, HBD 2, PSA 58.36, QED 0.44
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccccc1Cl
InChIKey: AUCKVKQWGROOGP-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 464.05, ALogP 5.22, HBA 3, HBD 2, PSA 58.36, QED 0.39
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccc(Cl)cc1
InChIKey: BJMNCHJRROFKRW-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 464.05, ALogP 5.22, HBA 3, HBD 2, PSA 58.36, QED 0.39
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccc(F)cc1
InChIKey: GTVKVGHYJRVQGJ-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 447.6, ALogP 4.7, HBA 3, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N(C)CCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: QAQUWJFCRJVGJF-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 443.64, ALogP 4.87, HBA 3, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccccc1
InChIKey: OVZPENSQGYNDQT-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.59, ALogP 4.47, HBA 3, HBD 2, PSA 58.36, QED 0.47
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccccc1Cl
InChIKey: LZJQCUMSHCBUKK-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 462.04, ALogP 5.13, HBA 3, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccc(Cl)cc1
InChIKey: FYSUGESXRLOXAS-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.04, ALogP 5.13, HBA 3, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccc(F)cc1
InChIKey: CPZASVBTBWSZLR-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.58, ALogP 4.61, HBA 3, HBD 2, PSA 58.36, QED 0.45
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N(C)CCC=C(c2ccccc2)c2ccccc2)cc1
InChIKey: GACONIJYXPIXDE-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 441.62, ALogP 4.78, HBA 3, HBD 2, PSA 58.36, QED 0.45
Compound (SMILES): NCCC(C(=O)NCc1ccccc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: CEGPXKHTVSCYAW-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 439.6, ALogP 4.62, HBA 3, HBD 2, PSA 58.36, QED 0.54
Compound (SMILES): NCCC(C(=O)NCc1ccccc1Cl)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: MZSXYSXQJAPVNT-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 474.05, ALogP 5.27, HBA 3, HBD 2, PSA 58.36, QED 0.47
Compound (SMILES): NCCC(C(=O)NCc1ccc(Cl)cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: HPYIRDDXPIEZRB-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 474.05, ALogP 5.27, HBA 3, HBD 2, PSA 58.36, QED 0.47
Compound (SMILES): NCCC(C(=O)NCc1ccc(F)cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: IBOXUSBJIPXXOS-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 457.59, ALogP 4.76, HBA 3, HBD 2, PSA 58.36, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RCURIJNJFSBELZ-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 453.63, ALogP 4.93, HBA 3, HBD 2, PSA 58.36, QED 0.51
Compound (SMILES): NCCC(C(=O)NCc1ccccc1)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: XHHULPRRINQQSR-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.62, ALogP 4.56, HBA 3, HBD 2, PSA 58.36, QED 0.51
Compound (SMILES): NCCC(C(=O)NCc1ccccc1Cl)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BEGLUOXVRUSEEJ-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 476.06, ALogP 5.22, HBA 3, HBD 2, PSA 58.36, QED 0.45
Compound (SMILES): NCCC(C(=O)NCc1ccc(Cl)cc1)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: LHDSHLFQMHMVNH-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 476.06, ALogP 5.22, HBA 3, HBD 2, PSA 58.36, QED 0.45
Compound (SMILES): NCCC(C(=O)NCc1ccc(F)cc1)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: AWQUIYNPVXQIKV-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 459.61, ALogP 4.7, HBA 3, HBD 2, PSA 58.36, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DVJNJECXHHZMFU-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 455.65, ALogP 4.87, HBA 3, HBD 2, PSA 58.36, QED 0.48
Compound (SMILES): O=C1Cc2c([nH]c3c(/C=C/C(=O)c4ccccc4)cccc23)-c2cccnc2N1
InChIKey: KLKWSPDHDLEUBI-VAWYXSNFSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant CLK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.42, ALogP 4.62, HBA 3, HBD 2, PSA 74.85, QED 0.4
Compound (SMILES): O=C(/C=C/c1cccc2c3c([nH]c12)-c1cccnc1NC(=O)C3)Nc1ccccc1
InChIKey: XACYBDLLGKIZLC-VAWYXSNFSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant CLK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 4.38, HBA 3, HBD 3, PSA 86.88, QED 0.45
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: ALHCVQGOFZMXLB-UHFFFAOYSA-N
Target: Integrin alpha-L/beta-2 (LFA-1) (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at alphaLbeta2 integrin in human Jurkat E6.1 cells assessed as inhibition of ICAM1-mediated cell adhesion after 30 mins by fluorescence assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 277.28, ALogP 0.75, HBA 4, HBD 3, PSA 112.73, QED 0.7
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: CYHNOINHCQYSDZ-UHFFFAOYSA-N
Target: Integrin alpha-L/beta-2 (LFA-1) (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at alphaLbeta2 integrin in human Jurkat E6.1 cells assessed as inhibition of ICAM1-mediated cell adhesion after 30 mins by fluorescence assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 334.33, ALogP -0.13, HBA 5, HBD 4, PSA 141.83, QED 0.53
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)C[C@H]2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: MNDNLZYZPARUJP-FVGYRXGTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphaVbeta3 in human SK-MEL-24 cells assessed as reduction in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 263.25, ALogP 0.36, HBA 4, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: JLUQWCZYPJKNMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 372.87, ALogP 4.05, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C1c2ccccc2CC1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: CPFAMVVFLCOFSK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 4534 nM (pChEMBL 5.340000152587891)
Descriptors: MW 354.88, ALogP 3.91, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Fc1ccc2c(c1)CC(CCN1CCN(c3ccc(Cl)cc3)CC1)C2
InChIKey: XASUAOWUPBWGMW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 358.89, ALogP 4.41, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc(OCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: APDUBUJHUYQKMX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 365.4, ALogP 3.69, HBA 4, HBD 0, PSA 28.6, QED 0.73
Compound (SMILES): Cc1ccc(N2CCN(CCCOc3ccc(F)cc3)CC2)nc1
InChIKey: VFOLOUVNAQBRDB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 329.42, ALogP 3.12, HBA 4, HBD 0, PSA 28.6, QED 0.76
Compound (SMILES): Cc1ccc(N2CCN(CCCSc3ccc(F)cc3)CC2)nc1
InChIKey: FLNJSRMYQSEHEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 345.49, ALogP 3.83, HBA 4, HBD 0, PSA 19.37, QED 0.58
Compound (SMILES): Cc1ccc(N2CCN(CCCCc3ccc(F)cc3)CC2)nc1
InChIKey: KERODJLVCVZLOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 327.45, ALogP 3.67, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): Clc1ccc(N2CCN(CCCCCc3nc4ccccc4o3)CC2)cc1
InChIKey: RTLWHVNMZFCSDU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 383.92, ALogP 5.02, HBA 4, HBD 0, PSA 32.51, QED 0.54
Compound (SMILES): Clc1ccc(N2CCN(CCCc3nc4ccccc4o3)CC2)cc1
InChIKey: ZLUCWPDQINEIOK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assay
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 355.87, ALogP 4.24, HBA 4, HBD 0, PSA 32.51, QED 0.69
Compound (SMILES): Clc1ccc(N2CCN(CCCc3cc4ccccc4o3)CC2)cc1
InChIKey: BPHVHUHFXREQBY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assay
Measurement: Ki = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 354.88, ALogP 4.84, HBA 3, HBD 0, PSA 19.62, QED 0.65
Compound (SMILES): Clc1ccc(N2CCCN(CCCc3cc4ccccc4o3)CC2)cc1
InChIKey: MKNOKGDTUIIQRL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assay
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 368.91, ALogP 5.23, HBA 3, HBD 0, PSA 19.62, QED 0.61
Compound (SMILES): c1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: PQVQCEDGSJVHMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor by PDSP assay
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 339.47, ALogP 2.84, HBA 6, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2c(C)cccc21
InChIKey: PUNLLTFBKSEJRJ-MLZXBFFUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Gal4-fused human RXR-alpha expressed in HEK293 cells assessed as receptor-mediated transcriptional activity treated 24 hrs after transfection measured 48 hrs post-transfection by dual luciferase reporter assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 308.42, ALogP 5.25, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2cc(C)ccc21
InChIKey: KHXSEEGTXMJURJ-JUPRZYRNSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05343
Assay: Agonist activity at RXR-alpha in rat R3KE cells infected with oncogene KLF4-ER assessed as inhibition of KLF4-mediated oncogenic transformation
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 308.42, ALogP 5.25, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2ccc(C)cc21
InChIKey: TZMKYYXLMOFFMM-NDMWHMLYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05343
Assay: Agonist activity at RXR-alpha in rat R3KE cells infected with oncogene KLF4-ER assessed as inhibition of KLF4-mediated oncogenic transformation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.42, ALogP 5.25, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2cccc(C)c21
InChIKey: BNDWDYJEHFQYFR-GYMMWQCESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05343
Assay: Agonist activity at RXR-alpha in rat R3KE cells infected with oncogene KLF4-ER assessed as inhibition of KLF4-mediated oncogenic transformation
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 308.42, ALogP 5.25, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)c(F)c2)n2nc(C(C)(F)F)nc2n1
InChIKey: HOTDSHUZUQSKJD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibition of mouse DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorotate as substrate by DCIP dye-based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.28, ALogP 4.45, HBA 5, HBD 1, PSA 55.11, QED 0.69
Compound (SMILES): Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2nc(C(C)(F)F)nc2n1
InChIKey: KKCBTRGIGVWQFK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of rat DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorotate as substrate by DCIP dye-based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 393.27, ALogP 4.59, HBA 5, HBD 1, PSA 55.11, QED 0.66
Compound (SMILES): Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2nc(C(F)(F)F)nc2n1
InChIKey: JEEOGRYTTNEULC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibition of mouse DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorotate as substrate by DCIP dye-based assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 397.23, ALogP 4.49, HBA 5, HBD 1, PSA 55.11, QED 0.65
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCN2CCN(c3nsc4ccccc34)CC2)c1
InChIKey: IHUSAUOGQDOBGQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 416.57, ALogP 2.71, HBA 6, HBD 1, PSA 65.54, QED 0.67
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCN2CCN(c3nsc4ccccc34)CC2)c1
InChIKey: PPDKTZHRAFOGEZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 430.6, ALogP 3.1, HBA 6, HBD 1, PSA 65.54, QED 0.58
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CN)C(C)C)CSC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GOMDIOPXFUESDK-NWHYMTRRSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Inhibition of AgrC in mid-exponential phase Staphylococcus aureus RN8463 assessed as beta-lactamase activity incubated for 80 mins by spectrophotometric method
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 879.01, ALogP -5.08, HBA 14, HBD 12, PSA 359.44, QED 0.07
Compound (SMILES): Nc1nc2ccc(C(F)(F)F)cc2n1CC(O)c1ccc(C(F)(F)F)cc1Cl
InChIKey: KAHGRTFKEJELQL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 423.74, ALogP 5.04, HBA 4, HBD 2, PSA 64.07, QED 0.58
Compound (SMILES): Nc1nc2cccnc2n1CC(O)c1cccc(Cl)c1Cl
InChIKey: IKURNPPRPBOJIH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.18, ALogP 3.05, HBA 5, HBD 2, PSA 76.96, QED 0.78
Compound (SMILES): CN1CCN(c2ccc3nc(N)n(CC(O)c4ccc(C(F)(F)F)cc4Cl)c3n2)CC1
InChIKey: ZQMUEFCLRDQIPA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 454.88, ALogP 3.17, HBA 7, HBD 2, PSA 83.44, QED 0.63
Compound (SMILES): Nc1nc2ccc(OC3CCOC3)nc2n1CC(O)c1ccc(C(F)(F)F)cc1Cl
InChIKey: QAKLYMPRDNHSCY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 442.83, ALogP 3.59, HBA 7, HBD 2, PSA 95.42, QED 0.63
Compound (SMILES): CC(Oc1ccc2nc(N)n(CC(O)c3ccc(C(F)(F)F)cc3Cl)c2n1)C(F)(F)F
InChIKey: POQVSNVXDFTBIQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 468.79, ALogP 4.75, HBA 6, HBD 2, PSA 86.19, QED 0.53
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\CCC/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
InChIKey: UJOCWYJFYFOBLR-CRYYDKFDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 17410 nM (pChEMBL 4.760000228881836)
Descriptors: MW 478.63, ALogP 7.05, HBA 5, HBD 0, PSA 53.99, QED 0.24
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\COC/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
InChIKey: NIKCPSATYGTTMA-RPCRKUJJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 = 41220 nM (pChEMBL 4.380000114440918)
Descriptors: MW 480.6, ALogP 5.9, HBA 6, HBD 0, PSA 63.22, QED 0.28
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\CNC/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
InChIKey: DDAUUFHOQWDQAE-RPCRKUJJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 27650 nM (pChEMBL 4.559999942779541)
Descriptors: MW 479.62, ALogP 5.47, HBA 6, HBD 1, PSA 66.02, QED 0.32
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\CN(C)C/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
InChIKey: SYSVLGHQDUURRS-BFNWXZRRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 493.64, ALogP 5.81, HBA 6, HBD 0, PSA 57.23, QED 0.27
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
InChIKey: NWYPJHLABDEGAV-VDTYKYKFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 = 65270 nM (pChEMBL 4.179999828338623)
Descriptors: MW 569.74, ALogP 7.38, HBA 6, HBD 0, PSA 57.23, QED 0.15
Compound (SMILES): CCOC(OCC)c1ccc(/C=C/C(=O)/C=C/c2ccc(C(OCC)OCC)cc2)cc1
InChIKey: AOWXEKJUCRUODJ-IWGRKNQJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 = 88930 nM (pChEMBL 4.050000190734863)
Descriptors: MW 438.56, ALogP 6.13, HBA 5, HBD 0, PSA 53.99, QED 0.26
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\CC/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
InChIKey: IGIVWVRRRYBFGO-FQHZWJPGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 14760 nM (pChEMBL 4.829999923706055)
Descriptors: MW 464.6, ALogP 6.66, HBA 5, HBD 0, PSA 53.99, QED 0.26
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\Cc3ccccc3C2=O)cc1
InChIKey: LNSBOWGBLGUITB-QGOAFFKASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.4, ALogP 4.58, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\CCc3ccccc3C2=O)cc1
InChIKey: WXMIPXTYWLFKOL-XDJHFCHBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.43, ALogP 4.97, HBA 3, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): CCOC(OCC)c1ccc(/C=C/C(=O)C2CCc3ccccc3C2=O)cc1
InChIKey: NDEHDMRZWMNMPY-LFIBNONCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 13320 nM (pChEMBL 4.880000114440918)
Descriptors: MW 378.47, ALogP 4.79, HBA 4, HBD 0, PSA 52.6, QED 0.38
Compound (SMILES): CN(C)c1ccc(/C=C2/CCC/C(=C\c3ccc(N(C)C)cc3[N+](=O)[O-])C2=O)c([N+](=O)[O-])c1
InChIKey: RMXPZACONAODOR-MGYAYREDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 = 45290 nM (pChEMBL 4.340000152587891)
Descriptors: MW 450.5, ALogP 4.86, HBA 7, HBD 0, PSA 109.83, QED 0.35
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIKey: HZCDCDUVTDZUPK-MKICQXMISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.43, ALogP 3.93, HBA 7, HBD 0, PSA 109.83, QED 0.37
Compound (SMILES): CN(C)c1ccc(/C=C2\Cc3ccccc3C2=O)c([N+](=O)[O-])c1
InChIKey: QMNVHPSDQQWYCL-GXDHUFHOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 14850 nM (pChEMBL 4.829999923706055)
Descriptors: MW 308.34, ALogP 3.48, HBA 4, HBD 0, PSA 63.45, QED 0.49
Compound (SMILES): CN(C)c1ccc(/C=C2\CCc3ccccc3C2=O)c([N+](=O)[O-])c1
InChIKey: RYPZHRBSAAITNL-RVDMUPIBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.36, ALogP 3.87, HBA 4, HBD 0, PSA 63.45, QED 0.49
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)c1
InChIKey: GCISKOCCNUBHDG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 444.63, ALogP 3.49, HBA 6, HBD 1, PSA 65.54, QED 0.54
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NJTCYGAQRADUAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 485.46, ALogP 4.09, HBA 6, HBD 1, PSA 65.54, QED 0.51
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: FBKYNXBETLTSPE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 499.49, ALogP 4.48, HBA 6, HBD 1, PSA 65.54, QED 0.46
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(F)c(Cl)c1
InChIKey: FOBZBVWBEVBZHU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 469.01, ALogP 3.58, HBA 6, HBD 1, PSA 65.54, QED 0.54
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(F)c(Cl)c1
InChIKey: OQWYJSDRCMFVSW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 483.03, ALogP 3.97, HBA 6, HBD 1, PSA 65.54, QED 0.49
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(OC(F)(F)F)cc1
InChIKey: CBJLKVBQMMAZQJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 500.57, ALogP 3.69, HBA 7, HBD 1, PSA 74.77, QED 0.48
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(OC(F)(F)F)cc1
InChIKey: PXFNUVRXAKDHRD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 514.6, ALogP 4.08, HBA 7, HBD 1, PSA 74.77, QED 0.43
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1cccs1
InChIKey: KKOAHOJCVVPWLC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 422.6, ALogP 2.85, HBA 7, HBD 1, PSA 65.54, QED 0.59
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccs1
InChIKey: VNEIHMUMEPSZBA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 436.63, ALogP 3.24, HBA 7, HBD 1, PSA 65.54, QED 0.55
Compound (SMILES): O=S(=O)(NCCN1CCN(c2nsc3ccccc23)CC1)c1ccc2ccccc2c1
InChIKey: MRQHTSWENGWSMD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 452.61, ALogP 3.55, HBA 6, HBD 1, PSA 65.54, QED 0.48
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc2ccccc2c1
InChIKey: XILFFKQSRRILNP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 466.63, ALogP 3.94, HBA 6, HBD 1, PSA 65.54, QED 0.42
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc2ccccc2c1
InChIKey: RCWSDRYOQJIECB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 480.66, ALogP 4.33, HBA 6, HBD 1, PSA 65.54, QED 0.38
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc2cc(Cl)ccc2c1
InChIKey: HKXKURPRSDNOEE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 501.08, ALogP 4.59, HBA 6, HBD 1, PSA 65.54, QED 0.38
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc2cc(Cl)ccc2c1
InChIKey: YASIAEWQHNEVDZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 515.1, ALogP 4.98, HBA 6, HBD 1, PSA 65.54, QED 0.34
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1cc2ccccc2s1
InChIKey: MDQMLURYMYEWDH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 472.66, ALogP 4, HBA 7, HBD 1, PSA 65.54, QED 0.41
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cc2ccccc2s1
InChIKey: XKMZCZXGCDUIMM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 486.69, ALogP 4.39, HBA 7, HBD 1, PSA 65.54, QED 0.37
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cc2ccc(Cl)cc2s1
InChIKey: JJLIADRRWNTBBL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 521.13, ALogP 5.05, HBA 7, HBD 1, PSA 65.54, QED 0.33
Compound (SMILES): Cc1c(S(=O)(=O)NCCCN2CCN(c3nsc4ccccc34)CC2)sc2ccc(F)cc12
InChIKey: UVIRMXOGFYHFJB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 504.68, ALogP 4.45, HBA 7, HBD 1, PSA 65.54, QED 0.38
Compound (SMILES): Cc1c(S(=O)(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)sc2ccc(F)cc12
InChIKey: OIEGDDBPBCGRNO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 518.71, ALogP 4.84, HBA 7, HBD 1, PSA 65.54, QED 0.34
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1cnc2ccccn12
InChIKey: YXPPQEAUYCKYSO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 456.6, ALogP 2.43, HBA 8, HBD 1, PSA 82.84, QED 0.43
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cnc2ccccn12
InChIKey: IWCRACLNBWLIAL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 470.62, ALogP 2.82, HBA 8, HBD 1, PSA 82.84, QED 0.4
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2scnc12
InChIKey: SCCJGBCCPYUPOB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 473.65, ALogP 3.4, HBA 8, HBD 1, PSA 78.43, QED 0.41
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2scnc12
InChIKey: YQHLZLIFZLFKSH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 487.68, ALogP 3.79, HBA 8, HBD 1, PSA 78.43, QED 0.38
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCN2CCN(c3noc4ccccc34)CC2)c1
InChIKey: NYRDAOIKGSCMQF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.53, ALogP 2.63, HBA 6, HBD 1, PSA 78.68, QED 0.6
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCCN2CCN(c3noc4ccccc34)CC2)c1
InChIKey: UGKBAMPEXOAPEC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 428.56, ALogP 3.02, HBA 6, HBD 1, PSA 78.68, QED 0.56
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: OEUUOVONAQZIBE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.39, ALogP 3.63, HBA 6, HBD 1, PSA 78.68, QED 0.53
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZWISNUUPDBRYSY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 483.42, ALogP 4.02, HBA 6, HBD 1, PSA 78.68, QED 0.49
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(F)c(Cl)c1
InChIKey: WPDFUYMLDBHNAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.94, ALogP 3.11, HBA 6, HBD 1, PSA 78.68, QED 0.55
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(F)c(Cl)c1
InChIKey: RHNJWNWKMNDAAR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 466.97, ALogP 3.5, HBA 6, HBD 1, PSA 78.68, QED 0.51
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(OC(F)(F)F)cc1
InChIKey: MOXRKUZTWOCHHC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 484.5, ALogP 3.22, HBA 7, HBD 1, PSA 87.91, QED 0.49
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(OC(F)(F)F)cc1
InChIKey: XCQOYNXZUPVYAF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 498.53, ALogP 3.61, HBA 7, HBD 1, PSA 87.91, QED 0.45
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cccs1
InChIKey: VIYCCCHLLWDXDN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 406.53, ALogP 2.38, HBA 7, HBD 1, PSA 78.68, QED 0.61
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cccs1
InChIKey: QOUKQMLUTNKYNS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 420.56, ALogP 2.77, HBA 7, HBD 1, PSA 78.68, QED 0.56
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2ccccc2c1
InChIKey: CJGUBEHBJWODAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 450.56, ALogP 3.47, HBA 6, HBD 1, PSA 78.68, QED 0.43
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2ccccc2c1
InChIKey: YKTBDLSRILDSHB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 464.59, ALogP 3.86, HBA 6, HBD 1, PSA 78.68, QED 0.4
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2cc(Cl)ccc2c1
InChIKey: JRESDQOKKZYZGG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.01, ALogP 4.13, HBA 6, HBD 1, PSA 78.68, QED 0.4
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2cc(Cl)ccc2c1
InChIKey: OYNMVCMJTOXTRN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 499.04, ALogP 4.52, HBA 6, HBD 1, PSA 78.68, QED 0.36