lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCCCCCCCCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: SGHVFQQOVSYPTO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1086.29
Compound (SMILES): Cc1ccc(C(=O)OC2(c3ccc(Cl)cc3)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: VONCVEKPHABPGO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 494.01, ALogP 6.6, HBA 4, HBD 0, PSA 46.61, QED 0.26
Compound (SMILES): CC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: DQMKFVKNNDMGTA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 417.91, ALogP 5, HBA 4, HBD 0, PSA 46.61, QED 0.47
Compound (SMILES): O=C(CCN1CCN(CCC(=O)OC2(c3ccc(Cl)cc3)CCN(CCCC(=O)c3ccc(F)cc3)CC2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: BXOPFJXHIDYFEL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 945.98, ALogP 9.36, HBA 10, HBD 0, PSA 99.7, QED 0.06
Compound (SMILES): CN(CCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)CCN(C)CCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: YFXWJWJZNPPTDW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 947.99, ALogP 9.61, HBA 10, HBD 0, PSA 99.7, QED 0.05
Compound (SMILES): CN(C)CCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: KNNFNZWUUKLWQS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 475, ALogP 4.93, HBA 5, HBD 0, PSA 49.85, QED 0.36
Compound (SMILES): O=C(CCc1cn(CCCCCCCCn2cc(CCC(=O)OC3(c4ccc(Cl)cc4)CCN(CCCC(=O)c4ccc(F)cc4)CC3)nn2)nn1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: WUVVNDIQBGLCOQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1108.17
Compound (SMILES): O=C(CCc1cn(CCCCCCCCCCn2cc(CCC(=O)OC3(c4ccc(Cl)cc4)CCN(CCCC(=O)c4ccc(F)cc4)CC3)nn2)nn1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: ZJQBHEYWXVCZGD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1136.23
Compound (SMILES): O=C(CCc1cn(CCOCCOCCOCCn2cc(CCC(=O)OC3(c4ccc(Cl)cc4)CCN(CCCC(=O)c4ccc(F)cc4)CC3)nn2)nn1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: PPVWOMBOQZECHS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1156.17
Compound (SMILES): O=C(CCc1cn(CCOCCOCCOCCOCCn2cc(CCC(=O)OC3(c4ccc(Cl)cc4)CCN(CCCC(=O)c4ccc(F)cc4)CC3)nn2)nn1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: VCSXUTPJFQYQHZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1200.22
Compound (SMILES): O=C(CCC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: CPIWUAZRERXKBW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 389.85, ALogP 3.95, HBA 3, HBD 1, PSA 57.61, QED 0.79
Compound (SMILES): CO[C@H]1CC=C2CCN(C)[C@H]2C1
InChIKey: AXZSAKUZOYELBQ-UWVGGRQHSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4beta2 nAChR transfected in HEK293 cells by FLIPR membrane potential blue (FMP) assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 167.25, ALogP 1.43, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)[C@@H]1O
InChIKey: YOVGCKBDPOHLAV-CNIHBODFSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Inhibition of human recombinant pepsinogen C expressed in Escherichia coli using fluorescence-quenched Dabcyl-E-R-Nle-F-L-S-F-P-EDANS substrate by fluorimetric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.65, ALogP 2.46, HBA 6, HBD 3, PSA 103.79, QED 0.46
Compound (SMILES): Clc1ccc(C2(c3nnc4c(C5CC5)cccn34)CC2)cc1
InChIKey: DSIKPABWAOKGSR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.8, ALogP 4.34, HBA 3, HBD 0, PSA 30.19, QED 0.72
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(c4nc5cc(C#N)c(C)cc5[nH]4)CC3)c2c1
InChIKey: QPIAIQHJZYBDGV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.52, ALogP 3.34, HBA 7, HBD 1, PSA 99.83, QED 0.51
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCN(c4nc5cc(C#N)c(C)cc5[nH]4)CC3)c2c1
InChIKey: SNLIVOYLVZGJOY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.51, ALogP 2.28, HBA 8, HBD 1, PSA 103.07, QED 0.5
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccc(F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: DBVDMBHCMBBPSR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 513.49, ALogP 4.84, HBA 4, HBD 2, PSA 88.16, QED 0.44
Compound (SMILES): CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: YNNPNQRIGVPPSM-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1 transactivation by luciferase reporter gene assay
Measurement: EC50 = 98.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 513.62, ALogP 5.59, HBA 7, HBD 1, PSA 97.31, QED 0.36
Compound (SMILES): CC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N(C)C)cc3)nc2Oc2c(F)cccc21
InChIKey: VGLQBWHHRNPDPV-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1 transactivation by luciferase reporter gene assay
Measurement: EC50 = 1046 nM (pChEMBL 5.980000019073486)
Descriptors: MW 475.52, ALogP 4.52, HBA 5, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): CC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: NAYFBOYXQBLIBL-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as E-selectin transrepression by luciferase reporter gene assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 501.56, ALogP 5.05, HBA 5, HBD 1, PSA 88.6, QED 0.54
Compound (SMILES): CC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: QGCIAWJCSRYRFH-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1 transactivation by luciferase reporter gene assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 517.56, ALogP 4.29, HBA 6, HBD 1, PSA 97.83, QED 0.55
Compound (SMILES): CC(C)C(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: ACSBHYLTZNDEKW-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1 transactivation by luciferase reporter gene assay
Measurement: EC50 = 1043 nM (pChEMBL 5.980000019073486)
Descriptors: MW 545.61, ALogP 4.92, HBA 6, HBD 1, PSA 97.83, QED 0.49
Compound (SMILES): CC(C)(C(=O)NC(=O)C1CC1)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: MVTHLHJGOVYPPH-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1 transactivation by luciferase reporter gene assay
Measurement: EC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 543.6, ALogP 4.68, HBA 6, HBD 1, PSA 97.83, QED 0.5
Compound (SMILES): CC(C)(C(=O)NC(=O)C1CCC1)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: LWRWYSAITIWFEP-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1 transactivation by luciferase reporter gene assay
Measurement: EC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 557.62, ALogP 5.07, HBA 6, HBD 1, PSA 97.83, QED 0.47
Compound (SMILES): CN(C)C(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: RXCJCSJXYPPRFI-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1 transactivation by luciferase reporter gene assay
Measurement: EC50 = 8912 nM (pChEMBL 5.050000190734863)
Descriptors: MW 546.6, ALogP 4.42, HBA 6, HBD 1, PSA 101.07, QED 0.52
Compound (SMILES): CNC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: NPOGEJLUGFZKIX-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1 transactivation by luciferase reporter gene assay
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 532.57, ALogP 4.08, HBA 6, HBD 2, PSA 109.86, QED 0.52
Compound (SMILES): CCNC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: IBQBUMWHRZHHHX-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1 transactivation by luciferase reporter gene assay
Measurement: EC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 546.6, ALogP 4.47, HBA 6, HBD 2, PSA 109.86, QED 0.49
Compound (SMILES): CC(C)(C(=O)NC(=O)NC1CCC1)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: XHVQOZQOCIBHKR-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1 transactivation by luciferase reporter gene assay
Measurement: EC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 572.64, ALogP 5, HBA 6, HBD 2, PSA 109.86, QED 0.45
Compound (SMILES): COc1ccc(CNC(=O)NC(=O)C(C)(C)[C@@H]2c3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)nc3Oc3c(F)cccc32)cc1
InChIKey: KSINXTGJLYCZIP-PMERELPUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1 transactivation by luciferase reporter gene assay
Measurement: EC50 = 10530 nM (pChEMBL 4.980000019073486)
Descriptors: MW 638.7, ALogP 5.66, HBA 7, HBD 2, PSA 119.09, QED 0.27
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: LPVOSIGKKGTQCK-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1 transactivation by luciferase reporter gene assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 518.55, ALogP 3.82, HBA 6, HBD 2, PSA 123.85, QED 0.54
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: DYJSODVHTVCXIA-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human whole blood assessed as inhibition of LPS-induced TNF production incubated for 20 hrs prior to LPS challenge measured after 5 hrs by ELISA
Measurement: EC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 559.62, ALogP 5.11, HBA 8, HBD 1, PSA 106.54, QED 0.36
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc21
InChIKey: QKTUOSGGPMYODZ-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1 transactivation by luciferase reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 500.56, ALogP 3.68, HBA 6, HBD 2, PSA 123.85, QED 0.56
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: KVBSKVDOWUOCJZ-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1 transactivation by luciferase reporter gene assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 502.55, ALogP 4.58, HBA 5, HBD 2, PSA 114.62, QED 0.54
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCCC4)cc3)ccc21
InChIKey: UHSGOUYSWYGEIV-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1 transactivation by luciferase reporter gene assay
Measurement: EC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 484.56, ALogP 4.44, HBA 5, HBD 2, PSA 114.62, QED 0.57
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CC[C@H](F)C4)cc3)nc2Oc2c(F)cccc21
InChIKey: IUOHWOUDFIBXAH-JTSKRJEESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1 transactivation by luciferase reporter gene assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 520.54, ALogP 4.53, HBA 5, HBD 2, PSA 114.62, QED 0.52
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCCC4)nc3)nc2Oc2c(F)cccc21
InChIKey: AFAFFWWKUXALNJ-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1 transactivation by luciferase reporter gene assay
Measurement: EC50 = 112.6 nM (pChEMBL 6.949999809265137)
Descriptors: MW 503.53, ALogP 3.98, HBA 6, HBD 2, PSA 127.51, QED 0.55
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)nc3)nc2Oc2c(F)cccc21
InChIKey: MDMKCVXYKPOLIM-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1 transactivation by luciferase reporter gene assay
Measurement: EC50 = 142.9 nM (pChEMBL 6.840000152587891)
Descriptors: MW 519.53, ALogP 3.21, HBA 7, HBD 2, PSA 136.74, QED 0.54
Compound (SMILES): CC(C)(O)c1ccc(-c2ccc3c(n2)Oc2c(F)cccc2[C@@H]3C(C)(C)C(=O)NC(N)=O)cn1
InChIKey: VKVZOFDGLCTSKW-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1 transactivation by luciferase reporter gene assay
Measurement: EC50 = 107.4 nM (pChEMBL 6.96999979019165)
Descriptors: MW 464.5, ALogP 3.97, HBA 6, HBD 3, PSA 127.43, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(-c2ccc3c(n2)Oc2c(F)cccc2[C@@H]3C(C)(C)C(=O)NC(N)=O)cn1
InChIKey: HQFHTXSVKRXPKT-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1 transactivation by luciferase reporter gene assay
Measurement: EC50 = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 464.5, ALogP 4.53, HBA 6, HBD 2, PSA 116.43, QED 0.57
Compound (SMILES): CCc1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIKey: QHYCZHZMOWPWPY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 374.85, ALogP 4.19, HBA 6, HBD 2, PSA 88, QED 0.67
Compound (SMILES): CCc1nc(Nc2ccc(F)cc2)nc(-c2ccc(Cl)s2)n1
InChIKey: SGGNPTUVTKPFQO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 334.81, ALogP 4.7, HBA 5, HBD 1, PSA 50.7, QED 0.75
Compound (SMILES): CC(C)c1nc(Nc2ccc(F)cc2)nc(-c2ccc(Cl)s2)n1
InChIKey: SELHABDMVACUOE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.83, ALogP 5.26, HBA 5, HBD 1, PSA 50.7, QED 0.7
Compound (SMILES): CCc1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: LSISWCNURZLKQY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.82, ALogP 4.13, HBA 5, HBD 2, PSA 88, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: VXJPSOQJNUZHDN-YJFQKBDPSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as intracellular calcium flux at by Fluo-4 AM dye based fluorometric imaging method
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 3080.42
Compound (SMILES): Nc1nc(CCCc2ccccc2)nc2cn(-c3ccccc3)nc12
InChIKey: QXNZRRSDCMNJDB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP level by scintillation counting analysis
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 329.41, ALogP 3.57, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: CYRKYCCPWKLCDV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GAL4-fused human FXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.61, ALogP 3.34, HBA 4, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: KIHDXHLXSMPQSN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at GAL4-fused human RORa expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.6, ALogP 3.24, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: QBHMBDZJVDBYGI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GAL4-fused human FXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.59, ALogP 3.1, HBA 4, HBD 0, PSA 60.93, QED 0.68
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(CC(F)(F)F)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: MBOQHZCUORBTLA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GAL4-fused human FXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.53, ALogP 3.25, HBA 4, HBD 0, PSA 60.93, QED 0.62
Compound (SMILES): O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1
InChIKey: PZFAZQUREQIODZ-LJQANCHMSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 448.53, ALogP 1.09, HBA 9, HBD 1, PSA 94.28, QED 0.62
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: JGPXDNKSIXAZEQ-SBBZOCNPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 399.4, ALogP 3.6, HBA 5, HBD 3, PSA 103.79, QED 0.62
Compound (SMILES): CCNC(=O)Nc1ccc2ncc(-c3ccc(OC)cc3)cc2n1
InChIKey: YGLAORIVGOGYSS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 3.45, HBA 4, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): CCNC(=O)Nc1ccc2ncc(-c3ccc(OC)c(OC)c3)cc2n1
InChIKey: WWUXHXQJFWXACS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.39, ALogP 3.46, HBA 5, HBD 2, PSA 85.37, QED 0.73
Compound (SMILES): COc1ccc(-c2cnc3ccc(NC(=O)NC(C)(C)C)nc3c2)cc1OC
InChIKey: OUBLXGAHJPBMHW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.45, ALogP 4.23, HBA 5, HBD 2, PSA 85.37, QED 0.71
Compound (SMILES): COc1cc(-c2cnc3ccc(NC(=O)NC(C)(C)C)nc3c2)ccc1O
InChIKey: ZCHJWXKREFTWSX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 3.93, HBA 5, HBD 3, PSA 96.37, QED 0.65
Compound (SMILES): Cn1cc(-c2cnc3ccc(NC(=O)NC(C)(C)C)nc3c2)cn1
InChIKey: YZOZEZFNWLULHX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.39, ALogP 2.95, HBA 5, HBD 2, PSA 84.73, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc3ccc(NC(=O)Nc4ccccc4)nc3c2)cn1
InChIKey: NWEIOMWQAHZBEE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.38, ALogP 3.67, HBA 5, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): Cn1cc(-c2cnc3ccc(NC(=O)NCc4ccccc4)nc3c2)cn1
InChIKey: BQCBWCAJXUXWIA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.41, ALogP 3.35, HBA 5, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): Cn1cc(-c2cnc3ccc(NC(=O)NCCc4ccccc4)nc3c2)cn1
InChIKey: AEBGAQZHEWUQER-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.43, ALogP 3.39, HBA 5, HBD 2, PSA 84.73, QED 0.56
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCOCCc2ccc(/N=N/c3cccc4ccccc34)cc2)C1
InChIKey: WCBYBFHLMDMYRW-RBGJJZJSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 stably expressed in HEK293 assessed as inhibition of [3H]GABA uptake after 25 mins by liquid scintillation counting
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 431.54, ALogP 5.61, HBA 5, HBD 1, PSA 74.49, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCOCCc2cccc(/N=N/c3cccc4ccccc34)c2)C1
InChIKey: FNGCHACUJQEGMA-RBGJJZJSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 stably expressed in HEK293 assessed as inhibition of [3H]GABA uptake after 25 mins by liquid scintillation counting
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 431.54, ALogP 5.61, HBA 5, HBD 1, PSA 74.49, QED 0.35
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: XOAUGYVLRSCGBG-ZJDFQAAZSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 3826.66
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(N)=O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: VRUSWBLOISBSSJ-ZJDFQAAZSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -85 mV by whole-cell Qube-automated patch clamp assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 3825.68
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NCCCCCN3CCCC3)c2cc1OC
InChIKey: WEXCGGWTIDNVNT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) assessed as incorporation of tritium-labeled methyl group to lysine or arginine residues of peptide substrate by radioactive assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.57, ALogP 3.93, HBA 7, HBD 1, PSA 62.75, QED 0.59
Compound (SMILES): Cc1ccc(-n2nnnc2C/C=N/Nc2ccc(Cl)cc2)cc1
InChIKey: PPAOBOHNCAUWEH-WOJGMQOQSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 60 mins in presence of 5 mM GSH by HPLC
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 326.79, ALogP 3.26, HBA 6, HBD 1, PSA 67.99, QED 0.58
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: ZUUIXGIFVWOUQU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 330.84, ALogP 5.35, HBA 3, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): N#Cc1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O
InChIKey: ZIIOGYPKQIDCAA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 321.4, ALogP 4.57, HBA 4, HBD 1, PSA 61.09, QED 0.9
Compound (SMILES): O=C1CC(c2c(Cl)cccc2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: WOBNNXBIQRYYDO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.73, ALogP 6.66, HBA 3, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): O=C1CC(c2c(Cl)cccc2C(F)(F)F)CC(O)=C1Sc1ccccc1Cl
InChIKey: ZRTNLOXFIFZGMK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.28, ALogP 7.02, HBA 3, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): O=C1CC(c2c(C(F)(F)F)cccc2C(F)(F)F)CC(O)=C1Sc1ccccc1Cl
InChIKey: LGARZUXXEONOTJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.83, ALogP 7.39, HBA 3, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): N#Cc1ccccc1SC1=C(O)CC(c2c(Cl)cccc2Cl)CC1=O
InChIKey: AYRNGMFSOUXWOQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 390.29, ALogP 5.87, HBA 4, HBD 1, PSA 61.09, QED 0.71
Compound (SMILES): N#Cc1ccccc1SC1=C(O)CC(c2c(Cl)cccc2Br)CC1=O
InChIKey: GWYLMRVMCFHIIN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 434.74, ALogP 5.98, HBA 4, HBD 1, PSA 61.09, QED 0.64
Compound (SMILES): O=C(N1CCCCC1)n1cccn1
InChIKey: RVUWRYIKKXZWFA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FP-rhodamine probe binding to FAAH in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 179.22, ALogP 1.34, HBA 3, HBD 0, PSA 38.13, QED 0.6
Compound (SMILES): Cc1cnn(C(=O)N2CCCCC2)c1
InChIKey: OSNDHJDVIJJVOE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FP-rhodamine probe binding to FAAH in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 193.25, ALogP 1.65, HBA 3, HBD 0, PSA 38.13, QED 0.63
Compound (SMILES): N#Cc1cnn(C(=O)N2CCCCC2)c1
InChIKey: RPILUPLZIDIEEV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FP-rhodamine probe binding to FAAH in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 204.23, ALogP 1.21, HBA 4, HBD 0, PSA 61.92, QED 0.64
Compound (SMILES): O=C(N1CCN(Cc2ccc3ccccc3c2)CC1)n1cccn1
InChIKey: YLXCAQDUFRLKBA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FP-rhodamine probe binding to FAAH in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 320.4, ALogP 2.82, HBA 4, HBD 0, PSA 41.37, QED 0.73
Compound (SMILES): Cc1cnn(C(=O)N2CCN(Cc3ccc4ccccc4c3)CC2)c1
InChIKey: DCDUAPIMELMNRT-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLF1
Assay: Inhibition of FP-rhodamine probe binding to KIAA1363 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.42, ALogP 3.13, HBA 4, HBD 0, PSA 41.37, QED 0.72
Compound (SMILES): N#Cc1cnn(C(=O)N2CCN(Cc3ccc4ccccc4c3)CC2)c1
InChIKey: WUONWIDYVGZPKC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FP-rhodamine probe binding to FAAH in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 345.41, ALogP 2.69, HBA 5, HBD 0, PSA 65.16, QED 0.72
Compound (SMILES): O=C(N1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1)n1cccn1
InChIKey: IDKIWSBAUWXKAS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FP-rhodamine probe binding to FAAH in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 376.46, ALogP 3.25, HBA 5, HBD 0, PSA 50.6, QED 0.69
Compound (SMILES): Cc1cnn(C(=O)N2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1
InChIKey: IWTMREHDGHVQRU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FP-rhodamine probe binding to FAAH in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 390.49, ALogP 3.56, HBA 5, HBD 0, PSA 50.6, QED 0.67
Compound (SMILES): N#Cc1cnn(C(=O)N2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1
InChIKey: ZILXFBHJNDWIIP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FP-rhodamine probe binding to FAAH in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 401.47, ALogP 3.12, HBA 6, HBD 0, PSA 74.39, QED 0.66
Compound (SMILES): CC(Nc1ccccc1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: NJQQDNUWDJNASH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta assessed as depletion of ATP substrate by Ultra Glo luciferase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 421.5, ALogP 2.41, HBA 7, HBD 1, PSA 79.18, QED 0.68
Compound (SMILES): CC(Nc1ccccc1)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: NBNZFOUXNKGZGH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta assessed as depletion of ATP substrate by Ultra Glo luciferase assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 464.57, ALogP 2, HBA 8, HBD 2, PSA 91.21, QED 0.53
Compound (SMILES): COc1ccc2cc(C(=O)/C=C/C=C/c3ccc(OC)c(OC)c3)c(=O)oc2c1
InChIKey: LNIJVWFMIRFNER-YDFGWWAZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 392.41, ALogP 4.27, HBA 6, HBD 0, PSA 74.97, QED 0.26
Compound (SMILES): CCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: RXLUSIRPKRSPGO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 431.94, ALogP 5.39, HBA 4, HBD 0, PSA 46.61, QED 0.42
Compound (SMILES): O=C(CCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: FCLHHKLNBKMBPS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 833.8, ALogP 9.75, HBA 8, HBD 0, PSA 93.22, QED 0.08
Compound (SMILES): O=C(CCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: ZNZYEIAZHCDSRA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 847.83, ALogP 10.14, HBA 8, HBD 0, PSA 93.22, QED 0.07
Compound (SMILES): O=C(CCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: ODDQSYJSQXYQTO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 861.85, ALogP 10.53, HBA 8, HBD 0, PSA 93.22, QED 0.05
Compound (SMILES): O=C(CCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: SXLLFTLZFDWMJK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 875.88, ALogP 10.92, HBA 8, HBD 0, PSA 93.22, QED 0.05
Compound (SMILES): O=C(CCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: DPDUJCCKQWFBBQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 889.91, ALogP 11.31, HBA 8, HBD 0, PSA 93.22, QED 0.05
Compound (SMILES): O=C(CCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: VQMDEMJGEQRPDH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 903.93, ALogP 11.7, HBA 8, HBD 0, PSA 93.22, QED 0.04
Compound (SMILES): O=C(CCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: ZYNARRKYWSBPBI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 917.96, ALogP 12.09, HBA 8, HBD 0, PSA 93.22, QED 0.04
Compound (SMILES): O=C(CCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: JBVFOIKUFJIXQZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 946.02, ALogP 12.87, HBA 8, HBD 0, PSA 93.22, QED 0.04
Compound (SMILES): O=C(CCCCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: KHEBQTBTKXEQAN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 974.07, ALogP 13.65, HBA 8, HBD 0, PSA 93.22, QED 0.03
Compound (SMILES): O=C(CCCCCCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: APANCCIVVADHPY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 1002.12
Compound (SMILES): O=C(CCCCCCCCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: SFQRCRYSIPJHQY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1030.18
Compound (SMILES): O=C(CCCCCCCCCCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: ZUOIZLRETXHGDT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1058.23
Compound (SMILES): O=C(CCCCCCCCCCCCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: SGHVFQQOVSYPTO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1086.29
Compound (SMILES): Cc1ccc(C(=O)OC2(c3ccc(Cl)cc3)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: VONCVEKPHABPGO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 494.01, ALogP 6.6, HBA 4, HBD 0, PSA 46.61, QED 0.26
Compound (SMILES): CC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: DQMKFVKNNDMGTA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 417.91, ALogP 5, HBA 4, HBD 0, PSA 46.61, QED 0.47