lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1
InChIKey: NSBSWSACUXFVFK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 367.41, ALogP 3.1, HBA 5, HBD 0, PSA 83.76, QED 0.31
Compound (SMILES): CCN(CCCCCC(=O)c1ccc(N2CCCC2)cc1)Cc1ccccc1
InChIKey: XBKBUIPNOFRPKM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 378.56, ALogP 5.55, HBA 3, HBD 0, PSA 23.55, QED 0.38
Compound (SMILES): CCc1c(C)n(C(=O)N2CCCCC2)oc1=O
InChIKey: UJALDCDBHVFYDG-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 238.29, ALogP 1.77, HBA 4, HBD 0, PSA 55.45, QED 0.75
Compound (SMILES): CCN(CCCCCCCc1ccc(OC)c(OC)c1)Cc1ccccc1OC
InChIKey: QJHXPOBPQLCQSG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 399.58, ALogP 5.73, HBA 4, HBD 0, PSA 30.93, QED 0.38
Compound (SMILES): CC(=N)NCc1cccc(CN)c1
InChIKey: RODUKNYOEVZQPR-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 177.25, ALogP 1.23, HBA 2, HBD 3, PSA 61.9, QED 0.48
Compound (SMILES): N=C(N)SCCc1cccc(CCSC(=N)N)c1
InChIKey: YEUSLPIIQGZHQB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.44, ALogP 2.02, HBA 4, HBD 4, PSA 99.74, QED 0.47
Compound (SMILES): CC(C)[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIKey: GTBMZFRUDYKTGG-QGZVFWFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 333.43, ALogP 2.72, HBA 4, HBD 0, PSA 66.69, QED 0.57
Compound (SMILES): CCN(CCCCCC(=O)c1ccc(N2CCCC2)cc1)Cc1ccccc1OC
InChIKey: GGFUMRNRAPYKQU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.59, ALogP 5.56, HBA 4, HBD 0, PSA 32.78, QED 0.34
Compound (SMILES): CC(C)[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(C#N)cc1
InChIKey: YZFUGRMMNLCANV-GOSISDBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 313.45, ALogP 2.68, HBA 3, HBD 0, PSA 47.34, QED 0.81
Compound (SMILES): CC(C)[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(F)c(F)c1
InChIKey: XWNZCHYKJHAFAX-QGZVFWFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 324.42, ALogP 3.09, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Oc1nc2ccccc2c2cccnc12
InChIKey: JPHOMKGRECYZES-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 196.21, ALogP 2.49, HBA 3, HBD 1, PSA 46.01, QED 0.56
Compound (SMILES): CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccccc2)n(CC)c1=O
InChIKey: JMTKCNAWCZKERW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.51, ALogP 3.19, HBA 7, HBD 1, PSA 73.85, QED 0.7
Compound (SMILES): O=C(CN(N1CCC(Cc2ccccc2)CC1)N1CCC(Cc2ccccc2)CC1)N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1c1ccc(Cl)c(Cl)c1
InChIKey: QWYVYTAMNCYSJR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 860.81, ALogP 10.46, HBA 5, HBD 0, PSA 33.27, QED 0.14
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(N(CC(=O)N2CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2c2ccccc2)N2CCC(NC(C)=O)(c3ccccc3)CC2)CC1
InChIKey: UCENIIHYFVGIKL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 877.98, ALogP 7.5, HBA 7, HBD 2, PSA 91.47, QED 0.15
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(N(CC(=O)N2CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2c2ccc(Cl)c(Cl)c2)N2CCC(NC(C)=O)(c3ccccc3)CC2)CC1
InChIKey: LWDCLJRUPQLVOT-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 946.87, ALogP 8.8, HBA 7, HBD 2, PSA 91.47, QED 0.15
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1
InChIKey: WDTAZMZOZAASBO-HOTGVXAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Evaluation of in vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 408.52, ALogP 1.89, HBA 5, HBD 5, PSA 115.73, QED 0.42
Compound (SMILES): CNC(=O)C1CCCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C1
InChIKey: KIAURGGQAXXCJA-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Tested for inhibition of plasminogen activator urokinase (microPa)
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 597.83, ALogP 4.22, HBA 5, HBD 4, PSA 145.45, QED 0.23
Compound (SMILES): OC(Cn1ccnc1)(c1ccc(F)cc1)c1ccc(-c2ccncc2)cc1
InChIKey: DZGMNXWTQWGZTK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase of RBL-1 cell line
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 359.4, ALogP 4.02, HBA 4, HBD 1, PSA 50.94, QED 0.59
Compound (SMILES): CCOc1ccc(C(=O)NC(=N)NCCCCc2ccccc2)cc1
InChIKey: DNCHCTMVAWUDIV-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 339.44, ALogP 3.36, HBA 3, HBD 3, PSA 74.21, QED 0.39
Compound (SMILES): CCN(CC)C[C@H](C(C)C)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: SVHPDAAYXWKFOA-QGZVFWFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 359.34, ALogP 4.36, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: ORVQAEPSSZSIJP-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibition of plasmin
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 554.8, ALogP 5.49, HBA 4, HBD 3, PSA 116.35, QED 0.27
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCNCC2)c(C(C)C)c1
InChIKey: KFBQPRUUOPSVGX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Tested for inhibition of plasminogen activator urokinase (microPa)
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 541.76, ALogP 3.66, HBA 5, HBD 4, PSA 128.38, QED 0.27
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCCC2)c(C(C)C)c1
InChIKey: FHVXHGRDVHNIQN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Tested for inhibition of plasminogen activator urokinase (microPa)
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 526.75, ALogP 4.85, HBA 4, HBD 3, PSA 116.35, QED 0.3
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC[C@H](C)C1
InChIKey: XWESKOHENXWEAX-JTQLQIEISA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 266.34, ALogP 2.57, HBA 4, HBD 0, PSA 55.45, QED 0.78
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCCC(CO)C1
InChIKey: LRPNSJTWGQACQA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 282.34, ALogP 1.55, HBA 5, HBD 1, PSA 75.68, QED 0.89
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C(=O)n2oc(=O)c(C(C)C)c2C)C1
InChIKey: JWKHKMJIWFZOPA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.45, ALogP 2.42, HBA 5, HBD 0, PSA 75.76, QED 0.83
Compound (SMILES): CSc1ccc(CC2CCN(C3(C)CCN(C(=O)c4c(C)cccc4C)CC3)CC2)cc1
InChIKey: OQLJNIIPOOCAGL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 450.69, ALogP 5.97, HBA 3, HBD 0, PSA 23.55, QED 0.52
Compound (SMILES): CC(=O)c1ccc(CC2CCN(C3(C)CCN(C(=O)c4c(C)cccc4C)CC3)CC2)cc1
InChIKey: PGHGXGPMAYCWGK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 446.64, ALogP 5.46, HBA 3, HBD 0, PSA 40.62, QED 0.57
Compound (SMILES): CO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1
InChIKey: VCJCJIKWNXQAAJ-URGPHPNLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 526.52, ALogP 5.82, HBA 4, HBD 0, PSA 45.14, QED 0.36
Compound (SMILES): CCCN(CCC)c1nc(-c2ccc(Cl)cc2Cl)n(CCO)n1
InChIKey: COHZPGURAPFWQG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to human Corticotropin releasing factor receptor 1 expressed in CHO cells.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 357.29, ALogP 3.87, HBA 5, HBD 1, PSA 54.18, QED 0.78
Compound (SMILES): CCCCc1c(C)n(C(=O)N2CCCCC2)oc1=O
InChIKey: GRDSTXUSVGZGSQ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 266.34, ALogP 2.55, HBA 4, HBD 0, PSA 55.45, QED 0.84
Compound (SMILES): N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1cccc(Cl)c1)c1cccc(Cl)c1
InChIKey: SZJFJGZFMAHLID-FCHUYYIVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 431.79, ALogP 6.51, HBA 2, HBD 1, PSA 29.26, QED 0.5
Compound (SMILES): COc1ccc(C(=O)NC(=N)NCCCCc2ccccc2)cc1
InChIKey: DAXAEGQNFHDYBP-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 325.41, ALogP 2.97, HBA 3, HBD 3, PSA 74.21, QED 0.42
Compound (SMILES): N[C@@H](c1cc(F)cc(F)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: SUUJWXLFHRQIRQ-VXKWHMMOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 364.44, ALogP 4.83, HBA 2, HBD 1, PSA 29.26, QED 0.7
Compound (SMILES): COc1ccc2[nH]cc(CC/N=C(/N)NC(=O)c3ccc(C)cc3)c2c1
InChIKey: MWVDXILYDYYTKX-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 350.42, ALogP 2.77, HBA 3, HBD 3, PSA 92.5, QED 0.49
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c(=O)on1C(=O)N1CCCCC1
InChIKey: CSTPTCWKDDLUKJ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 352.84, ALogP 4.01, HBA 5, HBD 0, PSA 55.45, QED 0.82
Compound (SMILES): CNC(=O)C1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: ZTMCOILKCNNJAN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Tested for inhibition of plasminogen activator urokinase (microPa)
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 597.83, ALogP 4.22, HBA 5, HBD 4, PSA 145.45, QED 0.23
Compound (SMILES): COC(=O)C1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: HPELWHQWTSQFOC-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Tested for inhibition of plasminogen activator urokinase (microPa)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 598.81, ALogP 4.64, HBA 6, HBD 3, PSA 142.65, QED 0.2
Compound (SMILES): Cc1ccc(C(=O)NC(=N)NCCSCc2ccccc2)cc1
InChIKey: RPAFOXJHTMXQJS-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 327.45, ALogP 3.18, HBA 3, HBD 3, PSA 64.98, QED 0.43
Compound (SMILES): Cc1ccc([C@H](N)[C@@H]2CCN2C(c2ccccc2)c2ccccc2)cc1
InChIKey: RKLNXNIBPFCLCX-GOTSBHOMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 342.49, ALogP 4.86, HBA 2, HBD 1, PSA 29.26, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)N/C(N)=N\CCCN(C)C)cc1
InChIKey: LNIDMBZHISBPJW-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 262.36, ALogP 0.99, HBA 3, HBD 2, PSA 70.72, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)NC(=N)NCCCOc2ccccc2)cc1
InChIKey: DNIXDOZXANWHOL-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 311.38, ALogP 2.72, HBA 3, HBD 3, PSA 74.21, QED 0.44
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(NCCN(C)C)cc2n2cncc12
InChIKey: IUSJMTQHZYUROI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 394.91, ALogP 4.56, HBA 6, HBD 2, PSA 57.49, QED 0.5
Compound (SMILES): CCN(CC)c1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2c1
InChIKey: HEQDOMAIJDBQRG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 379.9, ALogP 5.43, HBA 5, HBD 1, PSA 45.46, QED 0.5
Compound (SMILES): N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1cccc(F)c1)c1cccc(F)c1
InChIKey: NDHIHCJLIOJISG-FCHUYYIVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 398.88, ALogP 5.48, HBA 2, HBD 1, PSA 29.26, QED 0.62
Compound (SMILES): Cc1ccc([C@H](N)[C@@H]2CCN2C(c2ccccc2)c2ccccc2)cc1F
InChIKey: WRBMJDRZZULRBX-GOTSBHOMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 360.48, ALogP 5, HBA 2, HBD 1, PSA 29.26, QED 0.69
Compound (SMILES): CC(C)[C@@H](CN(C)C(C)C)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OENAHTKBTCKJTP-QGZVFWFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 359.34, ALogP 4.36, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN(C)CC3)cc2n2cncc12
InChIKey: DKECGYMSIZVLSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 406.92, ALogP 4.34, HBA 6, HBD 1, PSA 48.7, QED 0.55
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(N3CCNCC3)cc2n2cncc12
InChIKey: YRKWUGDRKCJCON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 392.89, ALogP 4, HBA 6, HBD 2, PSA 57.49, QED 0.55
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Oc3ccc(Br)cc3)CC2)CC1
InChIKey: URLJOVIBMPWIOI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 485.47, ALogP 5.6, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): C=C(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1
InChIKey: ZPSNELIJNCRWKW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 495.51, ALogP 6.49, HBA 2, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): N[C@@H](c1ccc(Oc2ccccc2)cc1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: VLFWNCLVUNBYAS-NSOVKSMOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 7222 nM (pChEMBL 5.139999866485596)
Descriptors: MW 420.56, ALogP 6.34, HBA 3, HBD 1, PSA 38.49, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)NC(=N)NCCOc2ccccc2)cc1
InChIKey: YSXGWSPKNKLEGI-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 297.36, ALogP 2.33, HBA 3, HBD 3, PSA 74.21, QED 0.45
Compound (SMILES): N[C@H](c1cccc(C(F)(F)F)c1)[C@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: GAEAFMJGLPCGOT-FGZHOGPDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 396.46, ALogP 5.57, HBA 2, HBD 1, PSA 29.26, QED 0.61
Compound (SMILES): CCNc1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2c1
InChIKey: GFRGFSYBPJTOJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.84, ALogP 5.02, HBA 5, HBD 2, PSA 54.25, QED 0.54
Compound (SMILES): CCCN(C)C[C@H](C(C)C)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: TXQGZCZQFMLNSO-QGZVFWFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 359.34, ALogP 4.36, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): CC(C)[C@@H](CN(C)C)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OHTBSGLCDUUXNN-OAHLLOKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 331.29, ALogP 3.58, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21
InChIKey: ONNOFKFOZAJDHT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.46, ALogP 4.5, HBA 2, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): CNC[C@H](C(C)C)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: AVOVCWHTBKAYRG-CQSZACIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 317.26, ALogP 3.24, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): c1ccc2c(c1)CCc1ccccc1N2C1CN2CCC1CC2
InChIKey: JCBQCKFFSPGEDY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 2411 nM (pChEMBL 5.619999885559082)
Descriptors: MW 304.44, ALogP 4.02, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): O=C(O)c1nc2c(=O)[nH]c3cc(Cl)c(-n4cccn4)cc3n2n1
InChIKey: AUNOZCKVIWDKEK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determined by using [3H]- glycine/NMDA
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 330.69, ALogP 1.11, HBA 7, HBD 2, PSA 118.17, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)NC(=N)NCCc2ccc(Cl)cc2)cc1
InChIKey: BKOQLVIAQSTBSY-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 315.8, ALogP 3.15, HBA 2, HBD 3, PSA 64.98, QED 0.6
Compound (SMILES): N[C@@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: VLYDOPDGRZIDMW-VXKWHMMOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 362.9, ALogP 5.2, HBA 2, HBD 1, PSA 29.26, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)NC(=N)NCc2cccc3ccccc23)cc1
InChIKey: VPWXWSXUPGZSLH-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 317.39, ALogP 3.6, HBA 2, HBD 3, PSA 64.98, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)NC(=N)NCCCCc2ccccc2)cc1
InChIKey: ZMCQZPKNRTZLPM-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 309.41, ALogP 3.27, HBA 2, HBD 3, PSA 64.98, QED 0.44
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(C(C)c3ccc(Br)cc3)CC2)CC1
InChIKey: UHYXGTUWXYIOFH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 497.52, ALogP 6.58, HBA 2, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): CC(C)[C@@H](CN(C)Cc1ccccc1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: IMKYNOGRERXGAL-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 407.39, ALogP 5.15, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): CCCN(C(=O)Cc1ccccc1)[C@H](CN1CCCC1)C(C)C
InChIKey: BJHZCCULJAFEHN-LJQANCHMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 316.49, ALogP 3.59, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCCCC1
InChIKey: FEFGIBYVJBBQHF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 252.31, ALogP 2.33, HBA 4, HBD 0, PSA 55.45, QED 0.77
Compound (SMILES): Cc1c(CC(C)C)c(=O)on1C(=O)N1CCCCC1
InChIKey: OXHMVTWDDXGXBM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 266.34, ALogP 2.4, HBA 4, HBD 0, PSA 55.45, QED 0.83
Compound (SMILES): Cc1c(C2CCCCC2)c(=O)on1C(=O)N1CCC(C)CC1
InChIKey: IEFCKUMENKPKBO-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 306.41, ALogP 3.5, HBA 4, HBD 0, PSA 55.45, QED 0.8
Compound (SMILES): O=C(O)c1nc2c(O)nc3cc(Cl)c(-n4ccnc4)cc3n2n1
InChIKey: XMZNTMJOPBDQJA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determined by using [3H]- glycine/NMDA
Measurement: Ki = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 330.69, ALogP 1.52, HBA 8, HBD 2, PSA 118.43, QED 0.57
Compound (SMILES): CCCN(C/C=C/I)C1CCc2cccc(OC)c2C1
InChIKey: NBAJLSFGMWTKML-BJMVGYQFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in membrane homogenates of hippocampal tissue of rat brain
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 385.29, ALogP 4.21, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): Cc1c(C2CCSCC2)c(=O)on1C(=O)N1CCC(C)CC1
InChIKey: BYLUYHAOVDDZTL-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 324.45, ALogP 3.06, HBA 5, HBD 0, PSA 55.45, QED 0.8
Compound (SMILES): Cc1c(S(=O)(=O)c2ccc(Cl)cc2)c(=O)on1C(=O)N1CCCCC1
InChIKey: PAAZPCFQODDKDI-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 384.84, ALogP 2.69, HBA 6, HBD 0, PSA 89.59, QED 0.79
Compound (SMILES): Cc1c(Sc2ccccc2)c(=O)on1C(=O)N1CCCCC1
InChIKey: IVLNUTJVYSYRNZ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 318.4, ALogP 3.35, HBA 5, HBD 0, PSA 55.45, QED 0.85
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)on1C(=O)N1CCCCC1
InChIKey: SKHJWYISDGMUDA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 300.36, ALogP 2.79, HBA 4, HBD 0, PSA 55.45, QED 0.86
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3cc(Cl)c(-n4cccn4)cc3n2n1
InChIKey: CIEHTSSITKZVPS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determined by using [3H]- glycine/NMDA
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 358.75, ALogP 2, HBA 9, HBD 1, PSA 107.43, QED 0.56
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(C)CC1
InChIKey: DVYBPRUUGUKTIF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 266.34, ALogP 2.57, HBA 4, HBD 0, PSA 55.45, QED 0.78
Compound (SMILES): CCCCc1c(C)n(C(=O)N2CCC(C)CC2)oc1=O
InChIKey: RZMSVANUOWXIML-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 280.37, ALogP 2.79, HBA 4, HBD 0, PSA 55.45, QED 0.86
Compound (SMILES): N[C@@H](c1cccc(C(F)(F)F)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: GAEAFMJGLPCGOT-VXKWHMMOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 396.46, ALogP 5.57, HBA 2, HBD 1, PSA 29.26, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)N/C(N)=N\c2ccccc2C(C)C)cc1
InChIKey: HAZYNDYPJCTQNO-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 295.39, ALogP 3.49, HBA 2, HBD 2, PSA 67.48, QED 0.67
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(N(C)C)cc2n2cncc12
InChIKey: UOEVKFRUNHRBHM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 351.84, ALogP 4.65, HBA 5, HBD 1, PSA 45.46, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC(=N)N2CCCc3ccc(C(F)(F)F)cc32)cc1
InChIKey: XJTOLIYGPQFIEG-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 361.37, ALogP 4.13, HBA 2, HBD 2, PSA 56.19, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)NC(=N)N2CCc3ccccc32)cc1
InChIKey: YPVISEZUMCHVIE-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.34, ALogP 2.72, HBA 2, HBD 2, PSA 56.19, QED 0.62
Compound (SMILES): O=C(NCc1ccc2[nH]cnc2c1)[C@@H]1CC[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC(=O)N21
InChIKey: BUCOXBORVNFJBA-RXVVDRJESA-N
Target: Prothrombin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18292
Assay: In vitro ability to inhibit the amidolytic activity of thrombin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 467.55, ALogP 1.38, HBA 5, HBD 2, PSA 115.47, QED 0.57
Compound (SMILES): CC(C)C[C@H](CN(O)C=O)C(=O)NC(=O)CN
InChIKey: UPXVLGSXKVASHE-MRVPVSSYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory activity against thermolysin using N-[3-(2-furyl)acryloyl]-Gly-l-leucineamide (FA-Gly-l-Leu-NH2) as substrate
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 245.28, ALogP -0.9, HBA 5, HBD 3, PSA 112.73, QED 0.31
Compound (SMILES): COc1ccc2c3c1O[C@@]1(C)C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)C(C2)N(CC2CC2)CCC314
InChIKey: GRBDXJJTUGORBA-BLGOHELNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity against mu opioid receptor from calf frontal cortex.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 543.62, ALogP 3.96, HBA 7, HBD 1, PSA 111.01, QED 0.32
Compound (SMILES): CO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
InChIKey: UIJWAUWNFOKGHC-XLVZBRSZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 543.51, ALogP 4.46, HBA 5, HBD 0, PSA 72.08, QED 0.24
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(NCCN3CCOCC3)cc2n2cncc12
InChIKey: UDYOEGZFPHBITI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 436.95, ALogP 4.33, HBA 7, HBD 2, PSA 66.72, QED 0.47
Compound (SMILES): CC(C)[C@@H](CN1CCCC1)N(C)C(=O)Cc1cccc(Cl)c1
InChIKey: VFANMXCXZRXTST-QGZVFWFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa, in guinea pig brain membrane, using [3H]bremazocine as the radioligand.
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 322.88, ALogP 3.46, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CCCCC(c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: XGJBQLUMKAYNAP-AKQSQHNNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 342.91, ALogP 5.35, HBA 2, HBD 1, PSA 29.26, QED 0.73
Compound (SMILES): Cc1cc2c(cc1C(=O)c1cccc(C(=O)O)c1)C(C)(C)CCC2(C)C
InChIKey: GLVGHPNCCBMWFS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-alpha was evaluated in a cotransfection assay.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 5.27, HBA 2, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): COC(=O)CCCC=C(c1cc(Cl)c(OC)c(C(=O)SC)c1)c1cc(Cl)c(OC)c(C(=O)SC)c1
InChIKey: YLSOYKKCZWGOAL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 557.52, ALogP 6.79, HBA 8, HBD 0, PSA 78.9, QED 0.23
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: WSYQSMJFBSIBRN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 701.54, ALogP 7.31, HBA 4, HBD 1, PSA 55.89, QED 0.26
Compound (SMILES): C[C@@]12Oc3c(O)ccc4c3C13CCN(CC1CC1)C(C4)[C@]3(NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C=CC2=O
InChIKey: SOMLNFVGFKTNRL-JHMKZUJTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity against mu opioid receptor from calf frontal cortex.
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 527.58, ALogP 3.44, HBA 7, HBD 2, PSA 122.01, QED 0.34
Compound (SMILES): CCO/N=C(\c1ccc(C(F)(F)F)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
InChIKey: XTHDDZXLYYZMNX-MHTZHOPKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 546.63, ALogP 5.1, HBA 5, HBD 0, PSA 72.08, QED 0.22
Compound (SMILES): Cc1ccc(C(=O)NC(=N)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: WVMUOQYEFOWHQJ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 10090 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 4.35, HBA 3, HBD 3, PSA 74.21, QED 0.47
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)Cc1ccccc1F
InChIKey: IJAZQKXVRFSBOP-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 306.34, ALogP 3.11, HBA 4, HBD 0, PSA 55.45, QED 0.88
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)Cc1cccc(F)c1
InChIKey: TZFMKGLPQMWSAN-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 306.34, ALogP 3.11, HBA 4, HBD 0, PSA 55.45, QED 0.88
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)Cc1ccc(F)cc1
InChIKey: WSHOHHOOEOURDF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 306.34, ALogP 3.11, HBA 4, HBD 0, PSA 55.45, QED 0.88
Compound (SMILES): CC1=CON(C2CCN(C(=O)n3oc(=O)c(C(C)C)c3C)CC2)C1
InChIKey: IDSRCNJBGXOSGL-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 335.4, ALogP 2.46, HBA 6, HBD 0, PSA 67.92, QED 0.83
Compound (SMILES): Cc1nnc(C2CCN(C(=O)n3oc(=O)c(C(C)C)c3C)CC2)o1
InChIKey: HPBXYVHABARJHS-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.38, ALogP 2.41, HBA 7, HBD 0, PSA 94.37, QED 0.84
Compound (SMILES): CCC[C@@H]1N=C(N)O[C@H]1CCC
InChIKey: LRHNWJTUXJXJRP-YUMQZZPRSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthase (iNOS) in mice
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 170.26, ALogP 1.67, HBA 3, HBD 1, PSA 47.61, QED 0.7
Compound (SMILES): CCCCC[C@@H]1N=C(N)O[C@H]1C
InChIKey: BUDMJYOFRMUMSR-YUMQZZPRSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthase (iNOS) in mice
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 170.26, ALogP 1.67, HBA 3, HBD 1, PSA 47.61, QED 0.65
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(Cc4ncc[nH]4)CC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: WFWJOZNEVLNHAC-MHZLTWQESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 583.56, ALogP 4.61, HBA 5, HBD 2, PSA 84.57, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(CN2CCC(NCC(=O)N3CCN(C(=O)c4cc(C)cc(C)c4)C[C@H]3c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: HOLYVOXJFVZCRT-XIFFEERXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 650.65, ALogP 5.85, HBA 5, HBD 2, PSA 84.99, QED 0.32
Compound (SMILES): CC(C)[C@H](CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: IQEQNVRDAVMDJB-KRWDZBQOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa, in guinea pig brain membrane, using [3H]bremazocine as the radioligand.
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 357.33, ALogP 4.11, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): O=C(NC[C@H]1CC[C@H](NO)CC1)[C@@H]1CC[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC(=O)N21
InChIKey: OPYSADMSOVIUOU-LEAZDLGRSA-N
Target: Prothrombin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18292
Assay: In vitro ability to inhibit the amidolytic activity of thrombin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 464.59, ALogP 0.85, HBA 6, HBD 3, PSA 119.05, QED 0.51
Compound (SMILES): Cc1cc(C(=N)N)ccc1CNC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC(=O)N21
InChIKey: IRKSGKUGDOLVOI-SFTDATJTSA-N
Target: Prothrombin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18292
Assay: In vitro ability to inhibit the amidolytic activity of thrombin
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 483.59, ALogP 1.1, HBA 5, HBD 3, PSA 136.66, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21)C(=O)c1nccs1
InChIKey: LAGUWJUZJRIYRI-UFYCRDLUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity towards Thrombin
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 539.66, ALogP 0.91, HBA 7, HBD 4, PSA 161.58, QED 0.14
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCCC1
InChIKey: YLKRKGOLKIZTSA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 238.29, ALogP 1.94, HBA 4, HBD 0, PSA 55.45, QED 0.75
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(N3CC(C)NC(C)C3)cc2n2cncc12
InChIKey: AVSQBQCRBXKOCO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 420.95, ALogP 4.77, HBA 6, HBD 2, PSA 57.49, QED 0.5
Compound (SMILES): CC(C)C[C@H](CN(O)C=O)C(N)=O
InChIKey: RQGXIDVYDUXBGM-SSDOTTSWSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory activity against thermolysin using N-[3-(2-furyl)acryloyl]-Gly-l-leucineamide (FA-Gly-l-Leu-NH2) as substrate
Measurement: Ki = 52800 nM (pChEMBL 4.28000020980835)
Descriptors: MW 188.23, ALogP -0.02, HBA 3, HBD 2, PSA 83.63, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)NC(=N)Nc2ccc(OC(C)C)cc2)cc1
InChIKey: ADQMCDSJZCPRNK-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 311.39, ALogP 3.56, HBA 3, HBD 3, PSA 74.21, QED 0.6
Compound (SMILES): CO/N=C(\c1ccc(Cl)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
InChIKey: MIEXWOFJBWQLLQ-XLVZBRSZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 499.06, ALogP 4.35, HBA 5, HBD 0, PSA 72.08, QED 0.27