lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to dopamine transporter of rat brain synaptosomes
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Clc1ccc([C@@H]2CCN3C/C(=N\OCCCc4ccccc4)C2C3)cc1
InChIKey: YKJNEMITUKMLRM-OYHDVCPTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to dopamine transporter of rat brain synaptosomes
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 368.91, ALogP 4.76, HBA 3, HBD 0, PSA 24.83, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: TWQZYQBXMVVVCY-NRFANRHFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 466.63, ALogP 3.54, HBA 6, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)/C=C/C(=O)O)cc1
InChIKey: VNJMEFZKYZHWEO-VOTSOKGWSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 190.2, ALogP 1.82, HBA 2, HBD 1, PSA 54.37, QED 0.58
Compound (SMILES): CO/N=C1/CN2CC[C@@H](c3ccc(Cl)cc3)C1C2
InChIKey: UXYPLFVCIANMBF-VHJYPZOSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to dopamine transporter of rat brain synaptosomes
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): O=C(O)CC(=O)N[C@@H](CS)Cc1ccccc1
InChIKey: REPVVNYZORKKPQ-SNVBAGLBSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP 24.11 (unknown origin) by fluorometric assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 253.32, ALogP 1.12, HBA 3, HBD 3, PSA 66.4, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1
InChIKey: JAISZXOUESMARL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.92, ALogP 4.07, HBA 7, HBD 2, PSA 110.53, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(O)c1
InChIKey: BYVAPURPCHCYSP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 427.89, ALogP 3.77, HBA 7, HBD 3, PSA 121.53, QED 0.53
Compound (SMILES): CCOC(C)=O.COc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(OC)c1
InChIKey: CWHVNLJHFGRBKJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 457.92, ALogP 3.77, HBA 8, HBD 2, PSA 119.76, QED 0.55
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(C)c2c1
InChIKey: LJQLTQRHIJBENP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 226.28, ALogP 3.04, HBA 3, HBD 0, PSA 27.05, QED 0.64
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIKey: HPNSFSBZBAHARI-RUDMXATFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.34, ALogP 2.73, HBA 5, HBD 2, PSA 93.06, QED 0.62
Compound (SMILES): COc1cccc(NCc2sccc2S(=O)(=O)Nc2onc(C)c2Br)c1.O=C(O)C(F)(F)F
InChIKey: LQOTZWSFJOEBOO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 458.36, ALogP 4.23, HBA 7, HBD 2, PSA 93.46, QED 0.55
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-WBBXYVSWSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation of retinoic acid receptor RAR beta
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C/C=C/C(C)=C\C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-KTBBHIKBSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Inhibition of binding to retinoid A receptor RAR beta
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CC(=C/C=C\C(C)=C\C(=O)O)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-BVTSRZRCSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Inhibition of binding to retinoid A receptor RAR beta
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CC(=C/C(=O)O)/C=C/C=C(C)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-TXBLCUFMSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Inhibition of binding to retinoid A receptor RAR beta
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)nc1
InChIKey: ISFIWNACPUUPII-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.88, ALogP 3.45, HBA 7, HBD 2, PSA 114.19, QED 0.66
Compound (SMILES): Nc1ccnc2cc(Cl)ccc12
InChIKey: NDRZSRWMMUGOBP-UHFFFAOYSA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 178.62, ALogP 2.47, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): CC(=C\C=C\C(C)=C\C(=O)O)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-FRCHHHHOSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Inhibition of binding to retinoid A receptor RAR beta
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C/C=C/C(C)=C/C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-WXVUQSRRSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Transcriptional activation in CV-1 cells expressing retinoid A receptor RAR alpha
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(Br)cc2)cc1
InChIKey: OQCGGTCJXFHCKQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 460.27, ALogP 4.69, HBA 4, HBD 1, PSA 63.99, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1
InChIKey: AGFFZHDTNWRYIP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 381.38, ALogP 3.93, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1
InChIKey: GXNAENPMPUDFOF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 399.37, ALogP 4.07, HBA 4, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): O=C(O)CCn1cc(Cn2ccnc2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21
InChIKey: LETDBYAQRZLVRD-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human platelet microsomal TXA2 synthase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 442.47, ALogP 3.3, HBA 6, HBD 2, PSA 106.22, QED 0.44
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc(O)nn2)c1Br.O=C(O)C(F)(F)F
InChIKey: KEEMMYTXOCPYLA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 81400 nM (pChEMBL 4.090000152587891)
Descriptors: MW 460.29, ALogP 2.36, HBA 9, HBD 3, PSA 147.31, QED 0.53
Compound (SMILES): Cc1nnc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)s1
InChIKey: YOKLRIXJYHUWAI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.9, ALogP 2.91, HBA 9, HBD 2, PSA 127.08, QED 0.65
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(Cl)cc2)cc1
InChIKey: PCXMETUNJZLBKE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 415.82, ALogP 4.58, HBA 4, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: KSEMYSKMEIGWTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 411.41, ALogP 3.94, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(N)cc2)cc1
InChIKey: UWJNNTMKYUUORB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 396.39, ALogP 3.51, HBA 5, HBD 2, PSA 90.01, QED 0.66
Compound (SMILES): C#CCNCc1cc2ccccc2n1C
InChIKey: YPOBCEDPUKMYCH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 198.27, ALogP 1.9, HBA 2, HBD 1, PSA 16.96, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: BVXFMIRBKJJPOW-QSQFVUOQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for its inhibitory activity against human plasma renin
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 997.25, ALogP 2.27, HBA 10, HBD 9, PSA 286.91, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NPYRCTHITOIVLV-VEUFVCKOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for its inhibitory activity against human plasma renin
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1035.26
Compound (SMILES): COc1cc(C#N)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)cc1OC
InChIKey: DDLQURLFWCNWJP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 482.93, ALogP 3.64, HBA 9, HBD 2, PSA 143.55, QED 0.52
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)Cc1ccccc1
InChIKey: CCCSUHMNNITCAO-VJBWXMMDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was measured for the inhibition of alpha-human thrombin by clotting test
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 498.67, ALogP 1.63, HBA 5, HBD 4, PSA 156.9, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: MMZOSDMFRSWCAY-KMVXVDKCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for its inhibitory activity against human plasma renin
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 957.19, ALogP 1.34, HBA 10, HBD 9, PSA 286.91, QED 0.06
Compound (SMILES): Cc1cccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)c1
InChIKey: DNULYRGWTFLJQL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.42, ALogP 2.38, HBA 4, HBD 1, PSA 59.37, QED 0.93
Compound (SMILES): Cc1cc(-c2ccc(NS(C)(=O)=O)cc2)n(-c2ccc(Br)cc2)n1
InChIKey: FJXCJWRRLVTBSO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 406.31, ALogP 3.98, HBA 4, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): Cc1cc(-c2ccc(NS(C)(=O)=O)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: GEUMKTAAPQZMEC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 361.85, ALogP 3.87, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: VJJPUSNTGOMMGY-MRVIYFEKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein using calcein-AM assay transfected in porcine PBCEC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.56, ALogP 1.34, HBA 13, HBD 3, PSA 160.83, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(C(F)F)nn2-c2ccc(Cl)cc2)cc1
InChIKey: NHLJHJZGXAAQEQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 397.83, ALogP 4.5, HBA 4, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SBISAPJFLPILLA-ZUVHIXNHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for its inhibitory activity against human plasma renin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 995.2, ALogP 0.65, HBA 11, HBD 10, PSA 315.59, QED 0.04
Compound (SMILES): CN1Cc2c(CO)ncn2-c2ccc(Cl)cc2C1=O
InChIKey: SWMIJRCKXMRRTB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 277.71, ALogP 1.6, HBA 4, HBD 1, PSA 58.36, QED 0.86
Compound (SMILES): CCCc1c(OCCCOc2cc(O)c(OC)cc2CC)ccc2c1OC(C(=O)O)CC2
InChIKey: PSTYZGXBVHSCTQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro binding affinity using [3H]LTB4 radioligand binding to leukotriene B4 receptor in guinea pig lung membrane binding assay
Measurement: Ki = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 444.52, ALogP 4.54, HBA 6, HBD 2, PSA 94.45, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCSCc2ccc(-c3ccccc3)cc2)C(=O)NO)cc1
InChIKey: IQVPRIHMNPAIMY-MHZLTWQESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 542.72, ALogP 5.21, HBA 6, HBD 2, PSA 95.94, QED 0.17
Compound (SMILES): CCN1CC[C@]23Cc4[nH]c5ccccc5c4C[C@@]2(O)[C@H]1Cc1ccc(OC)c(O)c13
InChIKey: CQFZVTKUQVHADR-NQHRYMMQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]DADLE radioligand from Opioid receptor delta 1
Measurement: Ki = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 404.51, ALogP 3.3, HBA 4, HBD 3, PSA 68.72, QED 0.61
Compound (SMILES): CN1Cc2c(CCl)ncn2-c2ccc(Cl)cc2C1=O
InChIKey: YRUBZMJUTFFYRW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 296.16, ALogP 2.85, HBA 3, HBD 0, PSA 38.13, QED 0.76
Compound (SMILES): CCOCc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: WCMCOWVIKHTVQS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 305.77, ALogP 2.65, HBA 4, HBD 0, PSA 47.36, QED 0.88
Compound (SMILES): COCc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: FXIDXTIMKAEBGY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 291.74, ALogP 2.26, HBA 4, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): CCCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C(=N)N)cc2)C(=O)N(C)C2CCCC2)cc1
InChIKey: PLQXDEDATDHCQS-QHCPKHFHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was evaluated for its inhibitory activity against bovine trypsin
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 470.64, ALogP 3.21, HBA 4, HBD 3, PSA 116.35, QED 0.37
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(=N)N)s1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: CDIHUEPCASFEOL-NRFANRHFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was evaluated for its inhibitory activity against bovine trypsin
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 484.65, ALogP 3.48, HBA 5, HBD 3, PSA 116.35, QED 0.34
Compound (SMILES): NC(=O)c1ccc2c(c1)C=CC2=O
InChIKey: NYLQNKGRUHGHSL-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity using H1HeLa cells (ATCC) infected with HRV-14
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 173.17, ALogP 0.99, HBA 2, HBD 1, PSA 60.16, QED 0.69
Compound (SMILES): NC(=O)c1cccc(/C=C/C(=O)c2ccco2)c1
InChIKey: KGDWOFCVTQYMIH-VOTSOKGWSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity using H1HeLa cells (ATCC) infected with HRV-14
Measurement: EC50 > 71000 nM (pChEMBL 4.14900016784668)
Descriptors: MW 241.25, ALogP 2.27, HBA 3, HBD 1, PSA 73.3, QED 0.66
Compound (SMILES): CCCc1c(OCCCOc2cc(O)c(OCC)cc2CC)ccc2c1OC(C(=O)O)CC2
InChIKey: LPFPHQWYGNLZEY-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro binding affinity using [3H]LTB4 radioligand binding to leukotriene B4 receptor in guinea pig lung membrane binding assay
Measurement: Ki = 3.51 nM (pChEMBL 8.460000038146973)
Descriptors: MW 458.55, ALogP 4.93, HBA 6, HBD 2, PSA 94.45, QED 0.44
Compound (SMILES): Nc1nc(-c2ccccc2)ns1
InChIKey: OYAHSBDYBOBAAQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human wild type adenosine A1 receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 177.23, ALogP 1.79, HBA 4, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)no1.O=C(O)C(F)(F)F
InChIKey: QPYKESGJRJWVKI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 92100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 402.84, ALogP 3.05, HBA 8, HBD 2, PSA 127.33, QED 0.67
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: ZCFDNOOYINVEBV-OSADXMDESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards Opioid receptor delta 1 by the displacement of [3H]DADLE radioligand in rat brain membranes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.55, ALogP 4.58, HBA 3, HBD 2, PSA 48.49, QED 0.66
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C2(Cc3ccc4c(c3)OCO4)OCCO2)c1Cl
InChIKey: GPXLRTHWGLZAPY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 484.94, ALogP 3.67, HBA 9, HBD 1, PSA 109.12, QED 0.56
Compound (SMILES): CCOC(C)=O.Cc1noc(NS(=O)(=O)c2ccsc2/C(Cc2ccc3c(c2)OCO3)=N\O)c1Cl
InChIKey: SUPLYVLRCHYSKB-XHFAFUTOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 455.9, ALogP 3.65, HBA 9, HBD 2, PSA 123.25, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)c1c(CN(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: GGXDLXDHGKHOEN-MHZLTWQESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes
Measurement: Ki = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 437.59, ALogP 6.09, HBA 3, HBD 1, PSA 45.23, QED 0.38
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)C(C)(C)C
InChIKey: RTUNBOPBBCULLC-DEOSSOPVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 512.74, ALogP 6.52, HBA 4, HBD 1, PSA 48.47, QED 0.41
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccccc2)c1Br
InChIKey: MEXIZICSHQFANT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 77600 nM (pChEMBL 4.110000133514404)
Descriptors: MW 442.32, ALogP 3.86, HBA 6, HBD 2, PSA 101.3, QED 0.63
Compound (SMILES): CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O
InChIKey: OIRFJRBSRORBCM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 570.93, ALogP 3.74, HBA 2, HBD 2, PSA 63.32, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCCCCCCC(N)=O
InChIKey: HJAQMJATMQOAIW-SYBRLPANSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity for NK1 receptor binding sites in human lymphoma IM9 cells by using [125I]-Bolton-Hunter substance P as radioligand
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 580.77, ALogP 4.57, HBA 5, HBD 4, PSA 139.62, QED 0.2
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(Cc2ccc3c(c2)OCO3)N(C)C)c1Cl.O=C(O)C(F)(F)F
InChIKey: BWYOGBFHWDWFDG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.97, ALogP 4.07, HBA 8, HBD 1, PSA 93.9, QED 0.56
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)Nc1ccccc1
InChIKey: JWXOLXZYHPKDLX-YHBQERECSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human src kinase.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 555.69, ALogP 4.46, HBA 9, HBD 3, PSA 126.46, QED 0.32
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N2CCCCC2)CC1
InChIKey: KDRZYBZCBYKLPL-YHBQERECSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 467.62, ALogP 6.44, HBA 6, HBD 1, PSA 69.2, QED 0.37
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCNC1
InChIKey: HREICXYSTRPUKL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 371.44, ALogP 4.01, HBA 6, HBD 2, PSA 77.99, QED 0.57
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCOC1
InChIKey: GONCOGHZCWCVGP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 372.43, ALogP 4.43, HBA 6, HBD 1, PSA 75.19, QED 0.57
Compound (SMILES): Oc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: ODMDLCWSMSFWCW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)[C@H](CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: WHTRIFCXCJYQKX-SSEXGKCCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 633.79, ALogP 4.79, HBA 7, HBD 3, PSA 125.04, QED 0.1
Compound (SMILES): CC(C)CN([C@@H](CCSCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MVTUAPMXVXQWFM-SANMLTNESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 512.7, ALogP 5.2, HBA 5, HBD 2, PSA 86.71, QED 0.2
Compound (SMILES): CSCC[C@@H](C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XXNCZTSFXIANIO-FQEVSTJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 436.6, ALogP 3.63, HBA 5, HBD 2, PSA 86.71, QED 0.44
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)C(C)(C)Cc1ccccc1
InChIKey: KNHHEGBUUFWWFF-DIVCQZSQSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human src kinase.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 596.78, ALogP 5.02, HBA 9, HBD 2, PSA 114.43, QED 0.29
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)CC(C)(C)c1ccccc1
InChIKey: CUIYKFICQYRIMQ-DIVCQZSQSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human src kinase.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 596.78, ALogP 5.12, HBA 9, HBD 2, PSA 114.43, QED 0.29
Compound (SMILES): COc1cc(Cc2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIKey: XHHBBSIBRLADLF-YIPNQBBMSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human src kinase.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 594.76, ALogP 4.48, HBA 9, HBD 2, PSA 114.43, QED 0.31
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1Cl
InChIKey: NVIPEHOVDZROBC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.01, ALogP 3.19, HBA 9, HBD 1, PSA 114.21, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc2nc(O)c3ccccc3c2c1
InChIKey: KLNFQJDLPUPRJZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 240.22, ALogP 3, HBA 4, HBD 1, PSA 76.26, QED 0.4
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cccc(C(N)=O)c1
InChIKey: QNKQPNUIHKCGNO-YRNVUSSQSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity using H1HeLa cells (ATCC) infected with HRV-14
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.25, ALogP 1.26, HBA 4, HBD 1, PSA 93.18, QED 0.49
Compound (SMILES): CC(N)Cc1ccc(Cl)c(Cl)c1
InChIKey: PUFDZMUCDFIRQY-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human free PNMT
Measurement: Ki = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 204.1, ALogP 2.88, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2CNS(C)(=O)=O)OCO3)c1Cl.O=C(O)C(F)(F)F
InChIKey: XZCVSWQKYWATLY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 549.01, ALogP 2.53, HBA 10, HBD 3, PSA 165.93, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@@H](N2CCCCC2)CC1
InChIKey: KDRZYBZCBYKLPL-ZRZAMGCNSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 467.62, ALogP 6.44, HBA 6, HBD 1, PSA 69.2, QED 0.37
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1
InChIKey: WZBNEZWCNKUOSM-VOTSOKGWSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Displacement of [3H]PSB-12150 from human GPR17 expressed in CHO-K1 cell membranes after 60 mins by heterologous competition binding assay
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 375.21, ALogP 4.82, HBA 2, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CC[C@@H](C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FCYBWLNLMVDLRH-AWEZNQCLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 344.43, ALogP 1.63, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)NC(=O)c2ccc3c(c2)OCO3)c1Br
InChIKey: JHZBVAHDLOSSCU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 514.34, ALogP 2.91, HBA 9, HBD 2, PSA 136.83, QED 0.5
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCNCC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIKey: SUCQKPUTZDUCKO-NRFANRHFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 456.63, ALogP 5.01, HBA 4, HBD 2, PSA 57.26, QED 0.55
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(C(=O)c5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: DDJRBTANSYPPCR-RQNOJGIXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human src kinase.
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 495.63, ALogP 4.04, HBA 8, HBD 1, PSA 93.17, QED 0.42
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NCc1ccccc1
InChIKey: FXQFQTDJCPCULX-RQNOJGIXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 526.69, ALogP 4.43, HBA 9, HBD 2, PSA 97.36, QED 0.37
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3CCC[C@H](C[C@@H]4CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChIKey: RSTWARDIGORXQU-VKPYBGPASA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of [3H]PDBu from protein kinase C beta C1b domain
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 738.91, ALogP 4.71, HBA 13, HBD 3, PSA 176.51, QED 0.1
Compound (SMILES): N#Cc1c[nH]c2ccccc12
InChIKey: CHIFTAQVXHNVRW-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 142.16, ALogP 2.04, HBA 1, HBD 1, PSA 39.58, QED 0.6
Compound (SMILES): Nc1ccc2c(c1)nc(O)c1cc(N)ccc12
InChIKey: MDTCBXNMVJATBJ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  10860 nM (pChEMBL 4.964000225067139)
Descriptors: MW 225.25, ALogP 2.26, HBA 4, HBD 3, PSA 85.16, QED 0.4
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc3c(c2C#N)OCO3)c1Cl
InChIKey: LAJWTDLCTDQOJG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 466.88, ALogP 3.35, HBA 9, HBD 2, PSA 143.55, QED 0.58
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NS(=O)(=O)c1ccccc1
InChIKey: JGALCNDBIKCRNM-HZCBDIJESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human src kinase.
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 576.73, ALogP 3.62, HBA 10, HBD 2, PSA 131.5, QED 0.34
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OCc1ccccc1
InChIKey: LGMDJFPPNVPECO-RQNOJGIXSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human lck kinase.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 570.7, ALogP 4.56, HBA 10, HBD 2, PSA 123.66, QED 0.33
Compound (SMILES): COc1cc(OC)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(N)=O)c1
InChIKey: NJFUCLJMONYZBN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 500.94, ALogP 2.87, HBA 9, HBD 3, PSA 162.85, QED 0.42
Compound (SMILES): COc1cc(OC)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)O)c1
InChIKey: XJXZHZNBOKRBON-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.93, ALogP 3.47, HBA 9, HBD 3, PSA 157.06, QED 0.42
Compound (SMILES): CC1=NCCc2c1[nH]c1ccccc21
InChIKey: CWOYLIJQLSNRRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 184.24, ALogP 2.53, HBA 1, HBD 1, PSA 28.15, QED 0.65
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)NCc2ccccc2)c1Br
InChIKey: YERLCYSKOWRFNL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 97700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 456.34, ALogP 3.54, HBA 6, HBD 2, PSA 101.3, QED 0.59
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1
InChIKey: RCGLZCPMWOMFGZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity towards Angiotensin II receptor, type 2 determined as its ability to displace 125I-Sarl,Ile8-AII from the receptor expressed in rat midbrain membrane.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.49, ALogP 3.98, HBA 7, HBD 1, PSA 98.06, QED 0.45
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(-c2ccncc2-c2nn[nH]n2)cc1
InChIKey: CDOWRMOHWAEIPQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity towards Angiotensin II receptor, type 2 determined as its ability to displace 125I-Sarl,Ile8-AII from the receptor expressed in rat midbrain membrane.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.49, ALogP 3.98, HBA 7, HBD 1, PSA 98.06, QED 0.45
Compound (SMILES): COC(=O)c1cc(OC)cc(OC)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
InChIKey: WGQYSLYCRPURSK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 515.95, ALogP 3.55, HBA 10, HBD 2, PSA 146.06, QED 0.43
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(-c2cccnc2-c2nn[nH]n2)cc1
InChIKey: HCTWUCUPSFYQBD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity towards Angiotensin II receptor, type 2 determined as its ability to displace 125I-Sarl,Ile8-AII from the receptor expressed in rat midbrain membrane.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.49, ALogP 3.98, HBA 7, HBD 1, PSA 98.06, QED 0.45
Compound (SMILES): COc1ccccc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: SYCOUEQDKJKTQR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 61700 nM (pChEMBL 4.210000038146973)
Descriptors: MW 472.34, ALogP 3.87, HBA 7, HBD 2, PSA 110.53, QED 0.56
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccccc2C(=O)O)c1Br
InChIKey: ZBFZAVXSCOSZFU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 486.33, ALogP 3.56, HBA 7, HBD 3, PSA 138.6, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCSCc2ccc(OCc3ccccc3)cc2)C(=O)NO)cc1
InChIKey: CQIQKDQFHVTTKM-NDEPHWFRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 572.75, ALogP 5.12, HBA 7, HBD 2, PSA 105.17, QED 0.15
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CYUMNDVYHILLEX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity towards Angiotensin II receptor, type 2 determined as its ability to displace 125I-Sarl,Ile8-AII from the receptor expressed in rat midbrain membrane.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 409.5, ALogP 4.59, HBA 6, HBD 1, PSA 85.17, QED 0.44
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: RLVCBYBGVBOVFV-HZCBDIJESA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin)
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 483.62, ALogP 4.6, HBA 8, HBD 1, PSA 85.33, QED 0.44
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)C[C@@H](O)C[C@@H]3CCC[C@H](C[C@@H]4CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChIKey: RSTWARDIGORXQU-JAGFQYIRSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of [3H]PDBu from protein kinase C beta C1b domain
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 738.91, ALogP 4.71, HBA 13, HBD 3, PSA 176.51, QED 0.1
Compound (SMILES): CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C
InChIKey: FEFAIBOZOKSLJR-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) using Dabcyl-KNSTLQSGLRKE-Edan as substrate after 60 mins by FRET analysis
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 282.38, ALogP 4.11, HBA 2, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): CCC(C)c1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: VMSGLMJNCOIKRS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 498.42, ALogP 5.37, HBA 6, HBD 2, PSA 101.3, QED 0.46
Compound (SMILES): CCCCc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: BUPZNIYUBICILZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 498.42, ALogP 5.2, HBA 6, HBD 2, PSA 101.3, QED 0.44
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2CC(=O)N(C)C)OCO3)c1Cl
InChIKey: NFZNRQSKVNGHOU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 526.98, ALogP 3.11, HBA 9, HBD 2, PSA 140.07, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: IIMOFYDNSGNNBK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 67600 nM (pChEMBL 4.170000076293945)
Descriptors: MW 391.47, ALogP 3.71, HBA 6, HBD 2, PSA 101.3, QED 0.69
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc(-c3ccccc3)cc2)c1Br
InChIKey: VANYAUBXJRJUTH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 518.41, ALogP 5.53, HBA 6, HBD 2, PSA 101.3, QED 0.35
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)CCO[C@H](C(C)(C)C)C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O3
InChIKey: BJNQKVADRDIKFO-GTFOYZODSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of [3H]PDBu from protein kinase C beta C1b domain
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 754.95, ALogP 5.21, HBA 13, HBD 3, PSA 176.51, QED 0.09
Compound (SMILES): O=c1[nH]c2ccccc2c2ccccc12
InChIKey: RZFVLEJOHSLEFR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 195.22, ALogP 2.68, HBA 1, HBD 1, PSA 32.86, QED 0.55